Molecule SMILES: OCCN1C2CC1C=C2
Rotational constants A, B, C (GHz): 3.4629, 1.14402, 1.05116
Dipole moment mu (Debye): 3.0419
Isotropic polarizability alpha (Bohr^3): 80.01
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1217.5868
Zero-point vibrational energy (Hartree): 0.172211
Internal energy at 0 K (Hartree): -403.078512
Internal energy at 298.15 K (Hartree): -403.070666
Enthalpy at 298.15 K (Hartree): -403.069722
Free energy at 298.15 K (Hartree): -403.111188
Heat capacity at 298.15 K (cal/mol K): 31.391
Atomization energy at 0 K (kcal/mol): -1882.316784485
Atomization energy at 298.15 K (kcal/mol): -1895.1687963141
Atomization enthalpy at 298.15 K (kcal/mol): -1906.430700337
Atomization free energy at 298.15 K (kcal/mol): -1746.572782587