Molecule SMILES: OCC1(NC1C=O)C=O
Rotational constants A, B, C (GHz): 2.3959, 1.40001, 1.04707
Dipole moment mu (Debye): 1.7205
Isotropic polarizability alpha (Bohr^3): 66.35
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): -0.0605
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1133.3842
Zero-point vibrational energy (Hartree): 0.122264
Internal energy at 0 K (Hartree): -475.003682
Internal energy at 298.15 K (Hartree): -474.994677
Enthalpy at 298.15 K (Hartree): -474.993733
Free energy at 298.15 K (Hartree): -475.037869
Heat capacity at 298.15 K (cal/mol K): 31.714
Atomization energy at 0 K (kcal/mol): -1562.6938203171
Atomization energy at 298.15 K (kcal/mol): -1571.263083221
Atomization enthalpy at 298.15 K (kcal/mol): -1580.153003224
Atomization free energy at 298.15 K (kcal/mol): -1454.127860718