Molecule SMILES: OC12CNC1C(=O)C2
Rotational constants A, B, C (GHz): 3.40644, 1.99109, 1.54659
Dipole moment mu (Debye): 3.5705
Isotropic polarizability alpha (Bohr^3): 61.16
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 827.0839
Zero-point vibrational energy (Hartree): 0.117987
Internal energy at 0 K (Hartree): -399.763364
Internal energy at 298.15 K (Hartree): -399.75608
Enthalpy at 298.15 K (Hartree): -399.755136
Free energy at 298.15 K (Hartree): -399.794824
Heat capacity at 298.15 K (cal/mol K): 27.611
Atomization energy at 0 K (kcal/mol): -1452.4160161661
Atomization energy at 298.15 K (kcal/mol): -1461.176669315
Atomization enthalpy at 298.15 K (kcal/mol): -1469.474220822
Atomization free energy at 298.15 K (kcal/mol): -1351.521981601