Molecule SMILES: NC(=O)COC1CC1O
Rotational constants A, B, C (GHz): 3.08692, 1.12705, 0.97577
Dipole moment mu (Debye): 5.9281
Isotropic polarizability alpha (Bohr^3): 69.1
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1243.911
Zero-point vibrational energy (Hartree): 0.145866
Internal energy at 0 K (Hartree): -476.216652
Internal energy at 298.15 K (Hartree): -476.207226
Enthalpy at 298.15 K (Hartree): -476.206282
Free energy at 298.15 K (Hartree): -476.251324
Heat capacity at 298.15 K (cal/mol K): 34.686
Atomization energy at 0 K (kcal/mol): -1695.9917921331
Atomization energy at 298.15 K (kcal/mol): -1706.073979236
Atomization enthalpy at 298.15 K (kcal/mol): -1716.149891249
Atomization free energy at 298.15 K (kcal/mol): -1574.359212627