Molecule SMILES: OCCC1C=CC2CN12
Rotational constants A, B, C (GHz): 3.88285, 0.97786, 0.85932
Dipole moment mu (Debye): 0.5103
Isotropic polarizability alpha (Bohr^3): 80.02
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1369.4533
Zero-point vibrational energy (Hartree): 0.171641
Internal energy at 0 K (Hartree): -403.117226
Internal energy at 298.15 K (Hartree): -403.108643
Enthalpy at 298.15 K (Hartree): -403.107699
Free energy at 298.15 K (Hartree): -403.150906
Heat capacity at 298.15 K (cal/mol K): 32.586
Atomization energy at 0 K (kcal/mol): -1906.6101679111
Atomization energy at 298.15 K (kcal/mol): -1918.9997056071
Atomization enthalpy at 298.15 K (kcal/mol): -1930.26160963
Atomization free energy at 298.15 K (kcal/mol): -1771.4961850491