Molecule SMILES: COCC12CC1NC2=O
Rotational constants A, B, C (GHz): 3.48556, 1.03387, 0.88669
Dipole moment mu (Debye): 3.0142
Isotropic polarizability alpha (Bohr^3): 73.77
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1333.3495
Zero-point vibrational energy (Hartree): 0.146992
Internal energy at 0 K (Hartree): -439.063197
Internal energy at 298.15 K (Hartree): -439.054372
Enthalpy at 298.15 K (Hartree): -439.053428
Free energy at 298.15 K (Hartree): -439.09747
Heat capacity at 298.15 K (cal/mol K): 31.888
Atomization energy at 0 K (kcal/mol): -1736.3732513011
Atomization energy at 298.15 K (kcal/mol): -1746.833198822
Atomization enthalpy at 298.15 K (kcal/mol): -1756.909110835
Atomization free energy at 298.15 K (kcal/mol): -1614.746319376