Molecule SMILES: CC12C3CC1(O)C1C3N21
Rotational constants A, B, C (GHz): 2.31537, 2.09773, 1.78567
Dipole moment mu (Debye): 2.3697
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 891.4874
Zero-point vibrational energy (Hartree): 0.147471
Internal energy at 0 K (Hartree): -401.86853
Internal energy at 298.15 K (Hartree): -401.861
Enthalpy at 298.15 K (Hartree): -401.860056
Free energy at 298.15 K (Hartree): -401.899962
Heat capacity at 298.15 K (cal/mol K): 30.314
Atomization energy at 0 K (kcal/mol): -1750.8938095611
Atomization energy at 298.15 K (kcal/mol): -1762.1670087461
Atomization enthalpy at 298.15 K (kcal/mol): -1772.242920759
Atomization free energy at 298.15 K (kcal/mol): -1627.7401482391