Molecule SMILES: CN1C2C(=O)CC12C=O
Rotational constants A, B, C (GHz): 2.49093, 1.42456, 1.08514
Dipole moment mu (Debye): 2.5562
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0571
HOMO-LUMO gap (Hartree): 0.1888
Electronic spatial extent r2 (Bohr^2): 1117.1767
Zero-point vibrational energy (Hartree): 0.121856
Internal energy at 0 K (Hartree): -437.860789
Internal energy at 298.15 K (Hartree): -437.852334
Enthalpy at 298.15 K (Hartree): -437.85139
Free energy at 298.15 K (Hartree): -437.894137
Heat capacity at 298.15 K (cal/mol K): 30.804
Atomization energy at 0 K (kcal/mol): -1609.7030295431
Atomization energy at 298.15 K (kcal/mol): -1618.618049906
Atomization enthalpy at 298.15 K (kcal/mol): -1627.507969909
Atomization free energy at 298.15 K (kcal/mol): -1500.866613565