Molecule SMILES: COC1CC=CC1C
Rotational constants A, B, C (GHz): 3.23231, 1.72882, 1.25902
Dipole moment mu (Debye): 0.9802
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1025.2707
Zero-point vibrational energy (Hartree): 0.176994
Internal energy at 0 K (Hartree): -349.008241
Internal energy at 298.15 K (Hartree): -348.999754
Enthalpy at 298.15 K (Hartree): -348.998809
Free energy at 298.15 K (Hartree): -349.041212
Heat capacity at 298.15 K (cal/mol K): 31.49
Atomization energy at 0 K (kcal/mol): -1890.673321838
Atomization energy at 298.15 K (kcal/mol): -1903.123100398
Atomization enthalpy at 298.15 K (kcal/mol): -1914.385004421
Atomization free energy at 298.15 K (kcal/mol): -1757.864179533