Molecule SMILES: CC1CCC=CCOC1
Rotational constants A, B, C (GHz): 2.23075, 1.47015, 1.01823
Dipole moment mu (Debye): 1.3116
Isotropic polarizability alpha (Bohr^3): 86.9
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1264.4659
Zero-point vibrational energy (Hartree): 0.207599
Internal energy at 0 K (Hartree): -388.28871
Internal energy at 298.15 K (Hartree): -388.279874
Enthalpy at 298.15 K (Hartree): -388.27893
Free energy at 298.15 K (Hartree): -388.321721
Heat capacity at 298.15 K (cal/mol K): 35.053
Atomization energy at 0 K (kcal/mol): -2162.479472697
Atomization energy at 298.15 K (kcal/mol): -2177.3765363571
Atomization enthalpy at 298.15 K (kcal/mol): -2190.417428395
Atomization free energy at 298.15 K (kcal/mol): -2007.1973505751