Molecule SMILES: OCC1CCC1NC=O
Rotational constants A, B, C (GHz): 2.71727, 0.95664, 0.80251
Dipole moment mu (Debye): 4.1113
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1459.195
Zero-point vibrational energy (Hartree): 0.170807
Internal energy at 0 K (Hartree): -440.292258
Internal energy at 298.15 K (Hartree): -440.28262
Enthalpy at 298.15 K (Hartree): -440.281676
Free energy at 298.15 K (Hartree): -440.327925
Heat capacity at 298.15 K (cal/mol K): 34.566
Atomization energy at 0 K (kcal/mol): -1879.7684704361
Atomization energy at 298.15 K (kcal/mol): -1891.4953586281
Atomization enthalpy at 298.15 K (kcal/mol): -1902.757262651
Atomization free energy at 298.15 K (kcal/mol): -1745.645324285