Molecule SMILES: CN1C2C(O)C1C21CC1
Rotational constants A, B, C (GHz): 2.53659, 1.60551, 1.13148
Dipole moment mu (Debye): 2.3735
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0914
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1123.6139
Zero-point vibrational energy (Hartree): 0.17053
Internal energy at 0 K (Hartree): -403.046505
Internal energy at 298.15 K (Hartree): -403.038318
Enthalpy at 298.15 K (Hartree): -403.037374
Free energy at 298.15 K (Hartree): -403.078695
Heat capacity at 298.15 K (cal/mol K): 33.024
Atomization energy at 0 K (kcal/mol): -1862.232103922
Atomization energy at 298.15 K (kcal/mol): -1874.870135182
Atomization enthalpy at 298.15 K (kcal/mol): -1886.132039205
Atomization free energy at 298.15 K (kcal/mol): -1726.18313265