Molecule SMILES: CC12C3C(C=O)C1CN23
Rotational constants A, B, C (GHz): 3.10794, 1.3169, 1.12123
Dipole moment mu (Debye): 2.5031
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1124.2105
Zero-point vibrational energy (Hartree): 0.147301
Internal energy at 0 K (Hartree): -401.893982
Internal energy at 298.15 K (Hartree): -401.886062
Enthalpy at 298.15 K (Hartree): -401.885118
Free energy at 298.15 K (Hartree): -401.926574
Heat capacity at 298.15 K (cal/mol K): 30.169
Atomization energy at 0 K (kcal/mol): -1766.8651686291
Atomization energy at 298.15 K (kcal/mol): -1777.893639304
Atomization enthalpy at 298.15 K (kcal/mol): -1787.969551317
Atomization free energy at 298.15 K (kcal/mol): -1644.4394177471