Molecule SMILES: NC(=O)CC1CCO1
Rotational constants A, B, C (GHz): 5.06545, 1.23671, 1.05178
Dipole moment mu (Debye): 4.0777
Isotropic polarizability alpha (Bohr^3): 64.93
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1099.3015
Zero-point vibrational energy (Hartree): 0.142722
Internal energy at 0 K (Hartree): -401.018554
Internal energy at 298.15 K (Hartree): -401.010411
Enthalpy at 298.15 K (Hartree): -401.009466
Free energy at 298.15 K (Hartree): -401.052185
Heat capacity at 298.15 K (cal/mol K): 29.197
Atomization energy at 0 K (kcal/mol): -1612.207417962
Atomization energy at 298.15 K (kcal/mol): -1622.206146368
Atomization enthalpy at 298.15 K (kcal/mol): -1631.689062376
Atomization free energy at 298.15 K (kcal/mol): -1499.304743664