Molecule SMILES: NC(=O)C1CCCO1
Rotational constants A, B, C (GHz): 3.69084, 1.69155, 1.38239
Dipole moment mu (Debye): 3.0139
Isotropic polarizability alpha (Bohr^3): 63.64
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 923.478
Zero-point vibrational energy (Hartree): 0.143833
Internal energy at 0 K (Hartree): -401.045086
Internal energy at 298.15 K (Hartree): -401.037315
Enthalpy at 298.15 K (Hartree): -401.036371
Free energy at 298.15 K (Hartree): -401.077861
Heat capacity at 298.15 K (cal/mol K): 28.631
Atomization energy at 0 K (kcal/mol): -1628.8564867501
Atomization energy at 298.15 K (kcal/mol): -1639.088648504
Atomization enthalpy at 298.15 K (kcal/mol): -1648.572192021
Atomization free energy at 298.15 K (kcal/mol): -1515.416664748