Molecule SMILES: NC(=O)C1CCOCO1
Rotational constants A, B, C (GHz): 3.42576, 1.16662, 0.93408
Dipole moment mu (Debye): 2.0958
Isotropic polarizability alpha (Bohr^3): 68.24
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1228.4264
Zero-point vibrational energy (Hartree): 0.149035
Internal energy at 0 K (Hartree): -476.260182
Internal energy at 298.15 K (Hartree): -476.251743
Enthalpy at 298.15 K (Hartree): -476.250799
Free energy at 298.15 K (Hartree): -476.293931
Heat capacity at 298.15 K (cal/mol K): 31.571
Atomization energy at 0 K (kcal/mol): -1723.307258903
Atomization energy at 298.15 K (kcal/mol): -1734.008797389
Atomization enthalpy at 298.15 K (kcal/mol): -1744.084709402
Atomization free energy at 298.15 K (kcal/mol): -1601.09548859