Molecule SMILES: O=CC12CC3N1C2C3=O
Rotational constants A, B, C (GHz): 4.01157, 1.30657, 1.13502
Dipole moment mu (Debye): 3.3603
Isotropic polarizability alpha (Bohr^3): 67.34
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0605
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1029.496
Zero-point vibrational energy (Hartree): 0.100281
Internal energy at 0 K (Hartree): -436.644511
Internal energy at 298.15 K (Hartree): -436.637352
Enthalpy at 298.15 K (Hartree): -436.636408
Free energy at 298.15 K (Hartree): -436.676489
Heat capacity at 298.15 K (cal/mol K): 26.553
Atomization energy at 0 K (kcal/mol): -1474.3292579551
Atomization energy at 298.15 K (kcal/mol): -1482.2804244941
Atomization enthalpy at 298.15 K (kcal/mol): -1489.984352487
Atomization free energy at 298.15 K (kcal/mol): -1378.004116419