Molecule SMILES: OC1CCCNC(=O)C1
Rotational constants A, B, C (GHz): 2.09076, 1.53332, 0.95988
Dipole moment mu (Debye): 2.815
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1230.0575
Zero-point vibrational energy (Hartree): 0.173131
Internal energy at 0 K (Hartree): -440.331426
Internal energy at 298.15 K (Hartree): -440.322774
Enthalpy at 298.15 K (Hartree): -440.32183
Free energy at 298.15 K (Hartree): -440.364714
Heat capacity at 298.15 K (cal/mol K): 33.442
Atomization energy at 0 K (kcal/mol): -1904.3467429481
Atomization energy at 298.15 K (kcal/mol): -1916.692355014
Atomization enthalpy at 298.15 K (kcal/mol): -1927.954259037
Atomization free energy at 298.15 K (kcal/mol): -1768.730752886