Molecule SMILES: CC1(C)C(C=O)C2CN12
Rotational constants A, B, C (GHz): 2.16322, 1.64356, 1.30306
Dipole moment mu (Debye): 1.6505
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1084.7201
Zero-point vibrational energy (Hartree): 0.168725
Internal energy at 0 K (Hartree): -403.115796
Internal energy at 298.15 K (Hartree): -403.106661
Enthalpy at 298.15 K (Hartree): -403.105716
Free energy at 298.15 K (Hartree): -403.149815
Heat capacity at 298.15 K (cal/mol K): 34.417
Atomization energy at 0 K (kcal/mol): -1905.7128300411
Atomization energy at 298.15 K (kcal/mol): -1917.755982769
Atomization enthalpy at 298.15 K (kcal/mol): -1929.017259283
Atomization free energy at 298.15 K (kcal/mol): -1770.81157273