Molecule SMILES: COC1C2C3CC1N23
Rotational constants A, B, C (GHz): 4.8244, 1.69087, 1.56875
Dipole moment mu (Debye): 1.5743
Isotropic polarizability alpha (Bohr^3): 67.24
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 867.0925
Zero-point vibrational energy (Hartree): 0.143318
Internal energy at 0 K (Hartree): -363.789888
Internal energy at 298.15 K (Hartree): -363.782999
Enthalpy at 298.15 K (Hartree): -363.782055
Free energy at 298.15 K (Hartree): -363.821203
Heat capacity at 298.15 K (cal/mol K): 26.085
Atomization energy at 0 K (kcal/mol): -1605.3932977311
Atomization energy at 298.15 K (kcal/mol): -1616.179549932
Atomization enthalpy at 298.15 K (kcal/mol): -1625.663093449
Atomization free energy at 298.15 K (kcal/mol): -1491.293336261