Molecule SMILES: OCC1CC=CC2CN12
Rotational constants A, B, C (GHz): 2.88591, 1.45337, 1.1602
Dipole moment mu (Debye): 0.9148
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1109.9809
Zero-point vibrational energy (Hartree): 0.172815
Internal energy at 0 K (Hartree): -403.125707
Internal energy at 298.15 K (Hartree): -403.117572
Enthalpy at 298.15 K (Hartree): -403.116628
Free energy at 298.15 K (Hartree): -403.158239
Heat capacity at 298.15 K (cal/mol K): 32.13
Atomization energy at 0 K (kcal/mol): -1911.93207174
Atomization energy at 298.15 K (kcal/mol): -1924.602733468
Atomization enthalpy at 298.15 K (kcal/mol): -1935.864637491
Atomization free energy at 298.15 K (kcal/mol): -1776.0977085461