Molecule SMILES: CC12COCC1C(=O)N2
Rotational constants A, B, C (GHz): 2.3054, 1.80949, 1.29897
Dipole moment mu (Debye): 4.0504
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1022.0074
Zero-point vibrational energy (Hartree): 0.148593
Internal energy at 0 K (Hartree): -439.117551
Internal energy at 298.15 K (Hartree): -439.109607
Enthalpy at 298.15 K (Hartree): -439.108663
Free energy at 298.15 K (Hartree): -439.149818
Heat capacity at 298.15 K (cal/mol K): 30.711
Atomization energy at 0 K (kcal/mol): -1770.4808754871
Atomization energy at 298.15 K (kcal/mol): -1781.493658437
Atomization enthalpy at 298.15 K (kcal/mol): -1791.56957045
Atomization free energy at 298.15 K (kcal/mol): -1647.595160508