Molecule SMILES: CCC12CC3N1C2C3=O
Rotational constants A, B, C (GHz): 3.5862, 1.20282, 1.12108
Dipole moment mu (Debye): 3.3964
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1154.331
Zero-point vibrational energy (Hartree): 0.147626
Internal energy at 0 K (Hartree): -401.916261
Internal energy at 298.15 K (Hartree): -401.908306
Enthalpy at 298.15 K (Hartree): -401.907362
Free energy at 298.15 K (Hartree): -401.949006
Heat capacity at 298.15 K (cal/mol K): 30.351
Atomization energy at 0 K (kcal/mol): -1780.8454416401
Atomization energy at 298.15 K (kcal/mol): -1791.8519495
Atomization enthalpy at 298.15 K (kcal/mol): -1801.927861513
Atomization free energy at 298.15 K (kcal/mol): -1658.5156996351