Molecule SMILES: COC(C)C(C)N1CC1
Rotational constants A, B, C (GHz): 3.05321, 1.00406, 0.8054
Dipole moment mu (Debye): 0.4708
Isotropic polarizability alpha (Bohr^3): 86.72
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0909
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 1509.0323
Zero-point vibrational energy (Hartree): 0.214725
Internal energy at 0 K (Hartree): -405.510456
Internal energy at 298.15 K (Hartree): -405.499583
Enthalpy at 298.15 K (Hartree): -405.498638
Free energy at 298.15 K (Hartree): -405.546685
Heat capacity at 298.15 K (cal/mol K): 39.609
Atomization energy at 0 K (kcal/mol): -2152.680292153
Atomization energy at 298.15 K (kcal/mol): -2167.187045215
Atomization enthalpy at 298.15 K (kcal/mol): -2180.820305749
Atomization free energy at 298.15 K (kcal/mol): -1992.4239061881