Molecule SMILES: OC(C#C)C1NC1C=O
Rotational constants A, B, C (GHz): 4.07526, 0.90564, 0.83137
Dipole moment mu (Debye): 3.9182
Isotropic polarizability alpha (Bohr^3): 72.73
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1356.649
Zero-point vibrational energy (Hartree): 0.121822
Internal energy at 0 K (Hartree): -437.819564
Internal energy at 298.15 K (Hartree): -437.8104
Enthalpy at 298.15 K (Hartree): -437.809456
Free energy at 298.15 K (Hartree): -437.854172
Heat capacity at 298.15 K (cal/mol K): 33.054
Atomization energy at 0 K (kcal/mol): -1583.8339710181
Atomization energy at 298.15 K (kcal/mol): -1592.3040875001
Atomization enthalpy at 298.15 K (kcal/mol): -1601.194007503
Atomization free energy at 298.15 K (kcal/mol): -1475.78821638