Molecule SMILES: NC12CNC1COC2=O
Rotational constants A, B, C (GHz): 2.22763, 1.93541, 1.46091
Dipole moment mu (Debye): 4.7357
Isotropic polarizability alpha (Bohr^3): 67.55
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 955.9936
Zero-point vibrational energy (Hartree): 0.138439
Internal energy at 0 K (Hartree): -455.154249
Internal energy at 298.15 K (Hartree): -455.1466
Enthalpy at 298.15 K (Hartree): -455.145656
Free energy at 298.15 K (Hartree): -455.18625
Heat capacity at 298.15 K (cal/mol K): 29.615
Atomization energy at 0 K (kcal/mol): -1644.905029425
Atomization energy at 298.15 K (kcal/mol): -1655.213747277
Atomization enthalpy at 298.15 K (kcal/mol): -1664.696663285
Atomization free energy at 298.15 K (kcal/mol): -1528.229771019