Molecule SMILES: NC(=O)C1OC1C1CC1
Rotational constants A, B, C (GHz): 3.18832, 1.01487, 0.92347
Dipole moment mu (Debye): 4.0097
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1331.6386
Zero-point vibrational energy (Hartree): 0.146621
Internal energy at 0 K (Hartree): -439.080265
Internal energy at 298.15 K (Hartree): -439.071117
Enthalpy at 298.15 K (Hartree): -439.070172
Free energy at 298.15 K (Hartree): -439.114988
Heat capacity at 298.15 K (cal/mol K): 33.316
Atomization energy at 0 K (kcal/mol): -1747.083574913
Atomization energy at 298.15 K (kcal/mol): -1757.340837027
Atomization enthalpy at 298.15 K (kcal/mol): -1767.416121531
Atomization free energy at 298.15 K (kcal/mol): -1625.739022038