Molecule SMILES: NC(=O)C1C2COCC12
Rotational constants A, B, C (GHz): 2.66642, 1.52438, 1.43357
Dipole moment mu (Debye): 3.9076
Isotropic polarizability alpha (Bohr^3): 71.07
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1002.7395
Zero-point vibrational energy (Hartree): 0.14906
Internal energy at 0 K (Hartree): -439.106253
Internal energy at 298.15 K (Hartree): -439.098063
Enthalpy at 298.15 K (Hartree): -439.097118
Free energy at 298.15 K (Hartree): -439.139196
Heat capacity at 298.15 K (cal/mol K): 31.044
Atomization energy at 0 K (kcal/mol): -1763.391278805
Atomization energy at 298.15 K (kcal/mol): -1774.2496945411
Atomization enthalpy at 298.15 K (kcal/mol): -1784.324979045
Atomization free energy at 298.15 K (kcal/mol): -1640.9297599101