Molecule SMILES: CNC(=O)OC1CC1
Rotational constants A, B, C (GHz): 6.38517, 1.04737, 0.97114
Dipole moment mu (Debye): 2.3575
Isotropic polarizability alpha (Bohr^3): 66.6
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 1232.361
Zero-point vibrational energy (Hartree): 0.141126
Internal energy at 0 K (Hartree): -401.024321
Internal energy at 298.15 K (Hartree): -401.015395
Enthalpy at 298.15 K (Hartree): -401.014451
Free energy at 298.15 K (Hartree): -401.05932
Heat capacity at 298.15 K (cal/mol K): 30.592
Atomization energy at 0 K (kcal/mol): -1615.826262365
Atomization energy at 298.15 K (kcal/mol): -1625.333651224
Atomization enthalpy at 298.15 K (kcal/mol): -1634.817194741
Atomization free energy at 298.15 K (kcal/mol): -1503.782020379