Molecule SMILES: NC(=O)C12OC3C1CC23
Rotational constants A, B, C (GHz): 3.15174, 1.63199, 1.23609
Dipole moment mu (Debye): 2.0575
Isotropic polarizability alpha (Bohr^3): 69.05
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 991.2139
Zero-point vibrational energy (Hartree): 0.124169
Internal energy at 0 K (Hartree): -437.824665
Internal energy at 298.15 K (Hartree): -437.817039
Enthalpy at 298.15 K (Hartree): -437.816095
Free energy at 298.15 K (Hartree): -437.857193
Heat capacity at 298.15 K (cal/mol K): 29.245
Atomization energy at 0 K (kcal/mol): -1587.034894427
Atomization energy at 298.15 K (kcal/mol): -1596.4701197511
Atomization enthalpy at 298.15 K (kcal/mol): -1605.360039754
Atomization free energy at 298.15 K (kcal/mol): -1477.683921069