Molecule SMILES: CC12C3OC3C1NC2=O
Rotational constants A, B, C (GHz): 2.44276, 1.86912, 1.54342
Dipole moment mu (Debye): 4.362
Isotropic polarizability alpha (Bohr^3): 67.88
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 921.9993
Zero-point vibrational energy (Hartree): 0.123909
Internal energy at 0 K (Hartree): -437.852753
Internal energy at 298.15 K (Hartree): -437.845253
Enthalpy at 298.15 K (Hartree): -437.844309
Free energy at 298.15 K (Hartree): -437.884439
Heat capacity at 298.15 K (cal/mol K): 29.109
Atomization energy at 0 K (kcal/mol): -1604.6603672191
Atomization energy at 298.15 K (kcal/mol): -1614.174658677
Atomization enthalpy at 298.15 K (kcal/mol): -1623.06457868
Atomization free energy at 298.15 K (kcal/mol): -1494.781031283