Molecule SMILES: OC1C2OC2C1NC=O
Rotational constants A, B, C (GHz): 3.14429, 1.18977, 1.02892
Dipole moment mu (Debye): 1.7519
Isotropic polarizability alpha (Bohr^3): 66.4
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1157.0127
Zero-point vibrational energy (Hartree): 0.123595
Internal energy at 0 K (Hartree): -474.996068
Internal energy at 298.15 K (Hartree): -474.987688
Enthalpy at 298.15 K (Hartree): -474.986744
Free energy at 298.15 K (Hartree): -475.030329
Heat capacity at 298.15 K (cal/mol K): 30.26
Atomization energy at 0 K (kcal/mol): -1557.9159667911
Atomization energy at 298.15 K (kcal/mol): -1566.87742282
Atomization enthalpy at 298.15 K (kcal/mol): -1575.767342823
Atomization free energy at 298.15 K (kcal/mol): -1449.396442858