Molecule SMILES: CC1(CCC(=NC)O1)C
Rotational constants A, B, C (GHz): 2.77684, 1.17833, 1.02527
Dipole moment mu (Debye): 2.8911
Isotropic polarizability alpha (Bohr^3): 85.41
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1311.3038
Zero-point vibrational energy (Hartree): 0.192831
Internal energy at 0 K (Hartree): -404.387827
Internal energy at 298.15 K (Hartree): -404.377846
Enthalpy at 298.15 K (Hartree): -404.376902
Free energy at 298.15 K (Hartree): -404.423195
Heat capacity at 298.15 K (cal/mol K): 36.877
Atomization energy at 0 K (kcal/mol): -2076.0721109061
Atomization energy at 298.15 K (kcal/mol): -2089.361496508
Atomization enthalpy at 298.15 K (kcal/mol): -2101.809392541
Atomization free energy at 298.15 K (kcal/mol): -1928.6464014641