Molecule SMILES: COCC(C)CN1CC1
Rotational constants A, B, C (GHz): 4.97968, 0.64327, 0.59688
Dipole moment mu (Debye): 1.7891
Isotropic polarizability alpha (Bohr^3): 87.69
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.086
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1935.5534
Zero-point vibrational energy (Hartree): 0.215541
Internal energy at 0 K (Hartree): -405.505468
Internal energy at 298.15 K (Hartree): -405.49468
Enthalpy at 298.15 K (Hartree): -405.493735
Free energy at 298.15 K (Hartree): -405.542098
Heat capacity at 298.15 K (cal/mol K): 38.551
Atomization energy at 0 K (kcal/mol): -2149.5502772611
Atomization energy at 298.15 K (kcal/mol): -2164.1103685881
Atomization enthalpy at 298.15 K (kcal/mol): -2177.743629122
Atomization free energy at 298.15 K (kcal/mol): -1989.5455224051