Molecule SMILES: COC1C2C1C1(C)CN21
Rotational constants A, B, C (GHz): 4.53669, 1.01, 0.93535
Dipole moment mu (Debye): 1.1606
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 1331.0841
Zero-point vibrational energy (Hartree): 0.169186
Internal energy at 0 K (Hartree): -403.044948
Internal energy at 298.15 K (Hartree): -403.036111
Enthalpy at 298.15 K (Hartree): -403.035167
Free energy at 298.15 K (Hartree): -403.078222
Heat capacity at 298.15 K (cal/mol K): 33.774
Atomization energy at 0 K (kcal/mol): -1861.255072409
Atomization energy at 298.15 K (kcal/mol): -1873.4852228191
Atomization enthalpy at 298.15 K (kcal/mol): -1884.747126842
Atomization free energy at 298.15 K (kcal/mol): -1725.8863208931