Molecule SMILES: CC1CC2C(=N)OC12C
Rotational constants A, B, C (GHz): 2.32263, 1.5406, 1.31549
Dipole moment mu (Debye): 2.9839
Isotropic polarizability alpha (Bohr^3): 80.3
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 1103.1184
Zero-point vibrational energy (Hartree): 0.170447
Internal energy at 0 K (Hartree): -403.150457
Internal energy at 298.15 K (Hartree): -403.141709
Enthalpy at 298.15 K (Hartree): -403.140765
Free energy at 298.15 K (Hartree): -403.18359
Heat capacity at 298.15 K (cal/mol K): 33.664
Atomization energy at 0 K (kcal/mol): -1927.4629194901
Atomization energy at 298.15 K (kcal/mol): -1939.7489182011
Atomization enthalpy at 298.15 K (kcal/mol): -1951.010822224
Atomization free energy at 298.15 K (kcal/mol): -1792.005689205