Molecule SMILES: OCC1C2C3C=CC1N23
Rotational constants A, B, C (GHz): 3.21377, 1.40004, 1.28639
Dipole moment mu (Debye): 2.8004
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1039.0435
Zero-point vibrational energy (Hartree): 0.149403
Internal energy at 0 K (Hartree): -401.893088
Internal energy at 298.15 K (Hartree): -401.885659
Enthalpy at 298.15 K (Hartree): -401.884715
Free energy at 298.15 K (Hartree): -401.925172
Heat capacity at 298.15 K (cal/mol K): 29.205
Atomization energy at 0 K (kcal/mol): -1766.304175583
Atomization energy at 298.15 K (kcal/mol): -1777.6407531771
Atomization enthalpy at 298.15 K (kcal/mol): -1787.71666519
Atomization free energy at 298.15 K (kcal/mol): -1643.5596501291