Molecule SMILES: CC1(NC=O)C2COC12
Rotational constants A, B, C (GHz): 3.42142, 1.16425, 1.10577
Dipole moment mu (Debye): 2.3321
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1154.8325
Zero-point vibrational energy (Hartree): 0.14675
Internal energy at 0 K (Hartree): -439.059225
Internal energy at 298.15 K (Hartree): -439.050605
Enthalpy at 298.15 K (Hartree): -439.04966
Free energy at 298.15 K (Hartree): -439.092951
Heat capacity at 298.15 K (cal/mol K): 31.998
Atomization energy at 0 K (kcal/mol): -1733.8807855531
Atomization energy at 298.15 K (kcal/mol): -1744.469372419
Atomization enthalpy at 298.15 K (kcal/mol): -1754.544656923
Atomization free energy at 298.15 K (kcal/mol): -1611.910606205