Molecule SMILES: CC1CN2C1C(C)C2=O
Rotational constants A, B, C (GHz): 2.36445, 1.49019, 1.20966
Dipole moment mu (Debye): 3.7279
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1143.4763
Zero-point vibrational energy (Hartree): 0.171009
Internal energy at 0 K (Hartree): -403.146724
Internal energy at 298.15 K (Hartree): -403.137958
Enthalpy at 298.15 K (Hartree): -403.137014
Free energy at 298.15 K (Hartree): -403.180243
Heat capacity at 298.15 K (cal/mol K): 32.895
Atomization energy at 0 K (kcal/mol): -1925.120428393
Atomization energy at 298.15 K (kcal/mol): -1937.3951319421
Atomization enthalpy at 298.15 K (kcal/mol): -1948.657035965
Atomization free energy at 298.15 K (kcal/mol): -1789.9054165821