Molecule SMILES: CC12C(O)C1NC2C=O
Rotational constants A, B, C (GHz): 2.11986, 1.57229, 1.34889
Dipole moment mu (Debye): 4.1143
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1059.973
Zero-point vibrational energy (Hartree): 0.145946
Internal energy at 0 K (Hartree): -439.038924
Internal energy at 298.15 K (Hartree): -439.030055
Enthalpy at 298.15 K (Hartree): -439.029111
Free energy at 298.15 K (Hartree): -439.072643
Heat capacity at 298.15 K (cal/mol K): 32.976
Atomization energy at 0 K (kcal/mol): -1721.1417253441
Atomization energy at 298.15 K (kcal/mol): -1731.574062469
Atomization enthalpy at 298.15 K (kcal/mol): -1741.649974482
Atomization free energy at 298.15 K (kcal/mol): -1599.167153433