Molecule SMILES: CC1OC1C(O)C(N)=O
Rotational constants A, B, C (GHz): 2.85484, 1.13268, 0.92396
Dipole moment mu (Debye): 3.0361
Isotropic polarizability alpha (Bohr^3): 68.95
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1285.2246
Zero-point vibrational energy (Hartree): 0.146157
Internal energy at 0 K (Hartree): -476.240215
Internal energy at 298.15 K (Hartree): -476.23081
Enthalpy at 298.15 K (Hartree): -476.229866
Free energy at 298.15 K (Hartree): -476.274818
Heat capacity at 298.15 K (cal/mol K): 34.689
Atomization energy at 0 K (kcal/mol): -1710.7777867001
Atomization energy at 298.15 K (kcal/mol): -1720.873151492
Atomization enthalpy at 298.15 K (kcal/mol): -1730.949063505
Atomization free energy at 298.15 K (kcal/mol): -1589.101909073