Molecule SMILES: CN1C2C3CC1CC2O3
Rotational constants A, B, C (GHz): 3.00137, 1.7457, 1.66238
Dipole moment mu (Debye): 1.6686
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.2988
Electronic spatial extent r2 (Bohr^2): 931.1975
Zero-point vibrational energy (Hartree): 0.174602
Internal energy at 0 K (Hartree): -403.13769
Internal energy at 298.15 K (Hartree): -403.130951
Enthalpy at 298.15 K (Hartree): -403.130007
Free energy at 298.15 K (Hartree): -403.16836
Heat capacity at 298.15 K (cal/mol K): 28.637
Atomization energy at 0 K (kcal/mol): -1919.4515120871
Atomization energy at 298.15 K (kcal/mol): -1932.998176379
Atomization enthalpy at 298.15 K (kcal/mol): -1944.260080402
Atomization free energy at 298.15 K (kcal/mol): -1782.448727135