Molecule SMILES: C1CC1(COC(=O)N)O
Rotational constants A, B, C (GHz): 3.83648, 0.83618, 0.78886
Dipole moment mu (Debye): 2.9697
Isotropic polarizability alpha (Bohr^3): 69.19
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0513
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 1483.0974
Zero-point vibrational energy (Hartree): 0.146131
Internal energy at 0 K (Hartree): -476.248764
Internal energy at 298.15 K (Hartree): -476.239159
Enthalpy at 298.15 K (Hartree): -476.238215
Free energy at 298.15 K (Hartree): -476.284464
Heat capacity at 298.15 K (cal/mol K): 35.073
Atomization energy at 0 K (kcal/mol): -1716.142361141
Atomization energy at 298.15 K (kcal/mol): -1726.112224133
Atomization enthalpy at 298.15 K (kcal/mol): -1736.188136146
Atomization free energy at 298.15 K (kcal/mol): -1595.154860887