Molecule SMILES: CC1NC1C1(CC1)C=O
Rotational constants A, B, C (GHz): 2.49472, 1.25031, 1.1041
Dipole moment mu (Debye): 3.9492
Isotropic polarizability alpha (Bohr^3): 80.02
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1217.1486
Zero-point vibrational energy (Hartree): 0.169737
Internal energy at 0 K (Hartree): -403.121962
Internal energy at 298.15 K (Hartree): -403.11264
Enthalpy at 298.15 K (Hartree): -403.111696
Free energy at 298.15 K (Hartree): -403.15666
Heat capacity at 298.15 K (cal/mol K): 34.482
Atomization energy at 0 K (kcal/mol): -1909.582050535
Atomization energy at 298.15 K (kcal/mol): -1921.5078590801
Atomization enthalpy at 298.15 K (kcal/mol): -1932.769763103
Atomization free energy at 298.15 K (kcal/mol): -1775.106871835