Molecule SMILES: CC1(C)C2CC1C(=N)O2
Rotational constants A, B, C (GHz): 2.81696, 1.57744, 1.36424
Dipole moment mu (Debye): 3.0868
Isotropic polarizability alpha (Bohr^3): 80.08
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2841
Electronic spatial extent r2 (Bohr^2): 1040.8934
Zero-point vibrational energy (Hartree): 0.171708
Internal energy at 0 K (Hartree): -403.146822
Internal energy at 298.15 K (Hartree): -403.138652
Enthalpy at 298.15 K (Hartree): -403.137708
Free energy at 298.15 K (Hartree): -403.178995
Heat capacity at 298.15 K (cal/mol K): 32.713
Atomization energy at 0 K (kcal/mol): -1925.1819242751
Atomization energy at 298.15 K (kcal/mol): -1937.8306231881
Atomization enthalpy at 298.15 K (kcal/mol): -1949.092527211
Atomization free energy at 298.15 K (kcal/mol): -1789.1222853501