Molecule SMILES: CC12CN1C(C)(CO)C2
Rotational constants A, B, C (GHz): 3.17855, 1.14555, 1.05545
Dipole moment mu (Debye): 0.8313
Isotropic polarizability alpha (Bohr^3): 82.06
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 1263.0862
Zero-point vibrational energy (Hartree): 0.192654
Internal energy at 0 K (Hartree): -404.307816
Internal energy at 298.15 K (Hartree): -404.298116
Enthalpy at 298.15 K (Hartree): -404.297172
Free energy at 298.15 K (Hartree): -404.341809
Heat capacity at 298.15 K (cal/mol K): 37.326
Atomization energy at 0 K (kcal/mol): -2025.864488307
Atomization energy at 298.15 K (kcal/mol): -2039.3302039381
Atomization enthalpy at 298.15 K (kcal/mol): -2051.778099971
Atomization free energy at 298.15 K (kcal/mol): -1877.57595399