Molecule SMILES: CC1C2C1N(C)C2C=O
Rotational constants A, B, C (GHz): 2.67903, 1.32868, 1.07377
Dipole moment mu (Debye): 1.5751
Isotropic polarizability alpha (Bohr^3): 80.18
HOMO energy (Hartree): -0.207
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.175
Electronic spatial extent r2 (Bohr^2): 1201.3167
Zero-point vibrational energy (Hartree): 0.169054
Internal energy at 0 K (Hartree): -403.098695
Internal energy at 298.15 K (Hartree): -403.089531
Enthalpy at 298.15 K (Hartree): -403.088587
Free energy at 298.15 K (Hartree): -403.132798
Heat capacity at 298.15 K (cal/mol K): 33.967
Atomization energy at 0 K (kcal/mol): -1894.9817986321
Atomization energy at 298.15 K (kcal/mol): -1907.0067535991
Atomization enthalpy at 298.15 K (kcal/mol): -1918.268657622
Atomization free energy at 298.15 K (kcal/mol): -1760.133252077