Molecule SMILES: OCC1=CC2C3CC1N23
Rotational constants A, B, C (GHz): 4.05632, 1.23981, 1.10253
Dipole moment mu (Debye): 2.3773
Isotropic polarizability alpha (Bohr^3): 76.17
HOMO energy (Hartree): -0.2062
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1122.3295
Zero-point vibrational energy (Hartree): 0.149114
Internal energy at 0 K (Hartree): -401.897951
Internal energy at 298.15 K (Hartree): -401.890404
Enthalpy at 298.15 K (Hartree): -401.889459
Free energy at 298.15 K (Hartree): -401.93018
Heat capacity at 298.15 K (cal/mol K): 29.373
Atomization energy at 0 K (kcal/mol): -1769.35575185
Atomization energy at 298.15 K (kcal/mol): -1780.618283382
Atomization enthalpy at 298.15 K (kcal/mol): -1790.693567886
Atomization free energy at 298.15 K (kcal/mol): -1646.702215201