Molecule SMILES: CC12C=CCN1CC2=O
Rotational constants A, B, C (GHz): 2.60369, 1.64989, 1.39977
Dipole moment mu (Debye): 2.4946
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1004.2989
Zero-point vibrational energy (Hartree): 0.147446
Internal energy at 0 K (Hartree): -401.95417
Internal energy at 298.15 K (Hartree): -401.946197
Enthalpy at 298.15 K (Hartree): -401.945252
Free energy at 298.15 K (Hartree): -401.986548
Heat capacity at 298.15 K (cal/mol K): 30.726
Atomization energy at 0 K (kcal/mol): -1804.633680321
Atomization energy at 298.15 K (kcal/mol): -1815.628893019
Atomization enthalpy at 298.15 K (kcal/mol): -1825.704177523
Atomization free energy at 298.15 K (kcal/mol): -1682.0736425131