Molecule SMILES: C1CC(C1)COC(=O)N
Rotational constants A, B, C (GHz): 4.7808, 0.71907, 0.65822
Dipole moment mu (Debye): 2.5036
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): 0.0594
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 1712.8129
Zero-point vibrational energy (Hartree): 0.171085
Internal energy at 0 K (Hartree): -440.322559
Internal energy at 298.15 K (Hartree): -440.313007
Enthalpy at 298.15 K (Hartree): -440.312063
Free energy at 298.15 K (Hartree): -440.358685
Heat capacity at 298.15 K (cal/mol K): 34.377
Atomization energy at 0 K (kcal/mol): -1898.782620645
Atomization energy at 298.15 K (kcal/mol): -1910.563474611
Atomization enthalpy at 298.15 K (kcal/mol): -1921.825378634
Atomization free energy at 298.15 K (kcal/mol): -1764.947501125