Molecule SMILES: COC1(C)CC2(C)NC12
Rotational constants A, B, C (GHz): 3.19575, 1.16443, 1.07453
Dipole moment mu (Debye): 2.2226
Isotropic polarizability alpha (Bohr^3): 83.12
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 1266.1424
Zero-point vibrational energy (Hartree): 0.192087
Internal energy at 0 K (Hartree): -404.300605
Internal energy at 298.15 K (Hartree): -404.290868
Enthalpy at 298.15 K (Hartree): -404.289924
Free energy at 298.15 K (Hartree): -404.334578
Heat capacity at 298.15 K (cal/mol K): 37.139
Atomization energy at 0 K (kcal/mol): -2021.3395209081
Atomization energy at 298.15 K (kcal/mol): -2034.782018706
Atomization enthalpy at 298.15 K (kcal/mol): -2047.229914739
Atomization free energy at 298.15 K (kcal/mol): -1873.0384364111