Molecule SMILES: CC1CC2(CN2C)C1=O
Rotational constants A, B, C (GHz): 2.81617, 1.20531, 1.01576
Dipole moment mu (Debye): 3.7361
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 1272.2243
Zero-point vibrational energy (Hartree): 0.169016
Internal energy at 0 K (Hartree): -403.128218
Internal energy at 298.15 K (Hartree): -403.118829
Enthalpy at 298.15 K (Hartree): -403.117885
Free energy at 298.15 K (Hartree): -403.162569
Heat capacity at 298.15 K (cal/mol K): 34.614
Atomization energy at 0 K (kcal/mol): -1913.507746839
Atomization energy at 298.15 K (kcal/mol): -1925.3915122811
Atomization enthalpy at 298.15 K (kcal/mol): -1936.653416304
Atomization free energy at 298.15 K (kcal/mol): -1778.8148225161