Molecule SMILES: CC1(C)C2C(=N)OC12C
Rotational constants A, B, C (GHz): 2.42142, 1.52264, 1.20048
Dipole moment mu (Debye): 3.1626
Isotropic polarizability alpha (Bohr^3): 81.97
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 1137.4064
Zero-point vibrational energy (Hartree): 0.168887
Internal energy at 0 K (Hartree): -403.138849
Internal energy at 298.15 K (Hartree): -403.129541
Enthalpy at 298.15 K (Hartree): -403.128596
Free energy at 298.15 K (Hartree): -403.172145
Heat capacity at 298.15 K (cal/mol K): 35.654
Atomization energy at 0 K (kcal/mol): -1920.178795018
Atomization energy at 298.15 K (kcal/mol): -1932.1133886891
Atomization enthalpy at 298.15 K (kcal/mol): -1943.374665203
Atomization free energy at 298.15 K (kcal/mol): -1784.8238487001