Molecule SMILES: NC1C(=O)OC11CC1O
Rotational constants A, B, C (GHz): 2.91056, 1.24652, 1.06754
Dipole moment mu (Debye): 5.5963
Isotropic polarizability alpha (Bohr^3): 65.87
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1141.0891
Zero-point vibrational energy (Hartree): 0.123182
Internal energy at 0 K (Hartree): -475.008557
Internal energy at 298.15 K (Hartree): -474.999995
Enthalpy at 298.15 K (Hartree): -474.999051
Free energy at 298.15 K (Hartree): -475.041774
Heat capacity at 298.15 K (cal/mol K): 32.002
Atomization energy at 0 K (kcal/mol): -1565.752926692
Atomization energy at 298.15 K (kcal/mol): -1574.600176083
Atomization enthalpy at 298.15 K (kcal/mol): -1583.490096086
Atomization free energy at 298.15 K (kcal/mol): -1456.578283363