Molecule SMILES: CC1C2CN2CC1O
Rotational constants A, B, C (GHz): 2.84353, 2.24622, 1.69845
Dipole moment mu (Debye): 2.5489
Isotropic polarizability alpha (Bohr^3): 69.99
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0623
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 854.3338
Zero-point vibrational energy (Hartree): 0.167031
Internal energy at 0 K (Hartree): -365.043943
Internal energy at 298.15 K (Hartree): -365.036451
Enthalpy at 298.15 K (Hartree): -365.035507
Free energy at 298.15 K (Hartree): -365.075132
Heat capacity at 298.15 K (cal/mol K): 29.725
Atomization energy at 0 K (kcal/mol): -1764.472476812
Atomization energy at 298.15 K (kcal/mol): -1776.657446574
Atomization enthalpy at 298.15 K (kcal/mol): -1787.326982101
Atomization free energy at 298.15 K (kcal/mol): -1636.922487436