Molecule SMILES: OC1C=CC2C3CC1N23
Rotational constants A, B, C (GHz): 2.96903, 1.81217, 1.39404
Dipole moment mu (Debye): 1.8246
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 947.8944
Zero-point vibrational energy (Hartree): 0.150019
Internal energy at 0 K (Hartree): -401.908593
Internal energy at 298.15 K (Hartree): -401.901483
Enthalpy at 298.15 K (Hartree): -401.900539
Free energy at 298.15 K (Hartree): -401.939774
Heat capacity at 298.15 K (cal/mol K): 28.977
Atomization energy at 0 K (kcal/mol): -1776.0337026281
Atomization energy at 298.15 K (kcal/mol): -1787.570455593
Atomization enthalpy at 298.15 K (kcal/mol): -1797.646367606
Atomization free energy at 298.15 K (kcal/mol): -1652.722536547