Molecule SMILES: CCCN1C2CC1C2=O
Rotational constants A, B, C (GHz): 3.17713, 1.03243, 0.89415
Dipole moment mu (Debye): 2.0126
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1383.7675
Zero-point vibrational energy (Hartree): 0.170086
Internal energy at 0 K (Hartree): -403.093738
Internal energy at 298.15 K (Hartree): -403.084871
Enthalpy at 298.15 K (Hartree): -403.083926
Free energy at 298.15 K (Hartree): -403.127961
Heat capacity at 298.15 K (cal/mol K): 33.029
Atomization energy at 0 K (kcal/mol): -1891.871236519
Atomization energy at 298.15 K (kcal/mol): -1904.0825616591
Atomization enthalpy at 298.15 K (kcal/mol): -1915.343838173
Atomization free energy at 298.15 K (kcal/mol): -1757.0979910441