Molecule SMILES: NC(=O)C1COC11CC1
Rotational constants A, B, C (GHz): 2.63574, 1.45253, 1.05334
Dipole moment mu (Debye): 3.3795
Isotropic polarizability alpha (Bohr^3): 72.14
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1145.3873
Zero-point vibrational energy (Hartree): 0.146599
Internal energy at 0 K (Hartree): -439.07917
Internal energy at 298.15 K (Hartree): -439.070135
Enthalpy at 298.15 K (Hartree): -439.069191
Free energy at 298.15 K (Hartree): -439.113861
Heat capacity at 298.15 K (cal/mol K): 33.03
Atomization energy at 0 K (kcal/mol): -1746.396452558
Atomization energy at 298.15 K (kcal/mol): -1756.724623189
Atomization enthalpy at 298.15 K (kcal/mol): -1766.800535202
Atomization free energy at 298.15 K (kcal/mol): -1625.031819395