Molecule SMILES: NC(=O)C1CO1
Rotational constants A, B, C (GHz): 7.51963, 2.90459, 2.40633
Dipole moment mu (Debye): 2.4867
Isotropic polarizability alpha (Bohr^3): 42.9
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 523.6706
Zero-point vibrational energy (Hartree): 0.084825
Internal energy at 0 K (Hartree): -322.435505
Internal energy at 298.15 K (Hartree): -322.429655
Enthalpy at 298.15 K (Hartree): -322.42871
Free energy at 298.15 K (Hartree): -322.464827
Heat capacity at 298.15 K (cal/mol K): 20.679
Atomization energy at 0 K (kcal/mol): -1054.720264745
Atomization energy at 298.15 K (kcal/mol): -1060.825299806
Atomization enthalpy at 298.15 K (kcal/mol): -1066.751494802
Atomization free energy at 298.15 K (kcal/mol): -984.10981452