Molecule SMILES: COC1CC2(C)NC12
Rotational constants A, B, C (GHz): 5.38294, 1.29004, 1.17481
Dipole moment mu (Debye): 2.2809
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 1087.9732
Zero-point vibrational energy (Hartree): 0.164672
Internal energy at 0 K (Hartree): -365.00844
Internal energy at 298.15 K (Hartree): -365.000129
Enthalpy at 298.15 K (Hartree): -364.999185
Free energy at 298.15 K (Hartree): -365.041011
Heat capacity at 298.15 K (cal/mol K): 30.972
Atomization energy at 0 K (kcal/mol): -1742.1940247851
Atomization energy at 298.15 K (kcal/mol): -1753.865064676
Atomization enthalpy at 298.15 K (kcal/mol): -1764.534600203
Atomization free energy at 298.15 K (kcal/mol): -1615.511252847