Molecule SMILES: NC(=O)C1CCC1CO
Rotational constants A, B, C (GHz): 2.28987, 1.20207, 0.97216
Dipole moment mu (Debye): 3.1659
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1291.0618
Zero-point vibrational energy (Hartree): 0.170516
Internal energy at 0 K (Hartree): -440.303524
Internal energy at 298.15 K (Hartree): -440.293506
Enthalpy at 298.15 K (Hartree): -440.292562
Free energy at 298.15 K (Hartree): -440.339432
Heat capacity at 298.15 K (cal/mol K): 35.878
Atomization energy at 0 K (kcal/mol): -1886.83798683
Atomization energy at 298.15 K (kcal/mol): -1898.326421602
Atomization enthalpy at 298.15 K (kcal/mol): -1909.588325625
Atomization free energy at 298.15 K (kcal/mol): -1752.866070348