Molecule SMILES: OC1C2C1N1C3CC1C23
Rotational constants A, B, C (GHz): 5.18714, 1.2587, 1.22842
Dipole moment mu (Debye): 0.5551
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 1042.9171
Zero-point vibrational energy (Hartree): 0.149506
Internal energy at 0 K (Hartree): -401.84872
Internal energy at 298.15 K (Hartree): -401.842083
Enthalpy at 298.15 K (Hartree): -401.841139
Free energy at 298.15 K (Hartree): -401.879309
Heat capacity at 298.15 K (cal/mol K): 28.089
Atomization energy at 0 K (kcal/mol): -1738.462856271
Atomization energy at 298.15 K (kcal/mol): -1750.296420993
Atomization enthalpy at 298.15 K (kcal/mol): -1760.372333006
Atomization free energy at 298.15 K (kcal/mol): -1614.780204862