Molecule SMILES: CC1C=CCC2OC12
Rotational constants A, B, C (GHz): 3.23856, 2.21467, 1.51753
Dipole moment mu (Debye): 1.7026
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 873.7587
Zero-point vibrational energy (Hartree): 0.155122
Internal energy at 0 K (Hartree): -347.80647
Internal energy at 298.15 K (Hartree): -347.799336
Enthalpy at 298.15 K (Hartree): -347.798392
Free energy at 298.15 K (Hartree): -347.837635
Heat capacity at 298.15 K (cal/mol K): 27.907
Atomization energy at 0 K (kcal/mol): -1764.402823313
Atomization energy at 298.15 K (kcal/mol): -1775.924516062
Atomization enthalpy at 298.15 K (kcal/mol): -1786.001055584
Atomization free energy at 298.15 K (kcal/mol): -1643.831361526