Molecule SMILES: NC(=O)N1CCC1CO
Rotational constants A, B, C (GHz): 2.05437, 1.64822, 0.96516
Dipole moment mu (Debye): 5.5089
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0444
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 1211.1996
Zero-point vibrational energy (Hartree): 0.160383
Internal energy at 0 K (Hartree): -456.371747
Internal energy at 298.15 K (Hartree): -456.362652
Enthalpy at 298.15 K (Hartree): -456.361708
Free energy at 298.15 K (Hartree): -456.405971
Heat capacity at 298.15 K (cal/mol K): 33.531
Atomization energy at 0 K (kcal/mol): -1781.044361993
Atomization energy at 298.15 K (kcal/mol): -1792.2228073191
Atomization enthalpy at 298.15 K (kcal/mol): -1802.891715337
Atomization free energy at 298.15 K (kcal/mol): -1652.393094322