Molecule SMILES: CC1CC2CN1CC2=O
Rotational constants A, B, C (GHz): 2.62247, 1.54445, 1.45223
Dipole moment mu (Debye): 2.4347
Isotropic polarizability alpha (Bohr^3): 77.3
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 1026.6555
Zero-point vibrational energy (Hartree): 0.173748
Internal energy at 0 K (Hartree): -403.169223
Internal energy at 298.15 K (Hartree): -403.161718
Enthalpy at 298.15 K (Hartree): -403.160774
Free energy at 298.15 K (Hartree): -403.201011
Heat capacity at 298.15 K (cal/mol K): 30.56
Atomization energy at 0 K (kcal/mol): -1939.238753384
Atomization energy at 298.15 K (kcal/mol): -1952.3047457821
Atomization enthalpy at 298.15 K (kcal/mol): -1963.566649805
Atomization free energy at 298.15 K (kcal/mol): -1802.9375234941