Molecule SMILES: CC1C2COC1C=CC2
Rotational constants A, B, C (GHz): 2.52858, 1.67303, 1.57115
Dipole moment mu (Debye): 1.671
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1006.8632
Zero-point vibrational energy (Hartree): 0.185581
Internal energy at 0 K (Hartree): -387.111402
Internal energy at 298.15 K (Hartree): -387.103797
Enthalpy at 298.15 K (Hartree): -387.102853
Free energy at 298.15 K (Hartree): -387.142953
Heat capacity at 298.15 K (cal/mol K): 31.09
Atomization energy at 0 K (kcal/mol): -2051.559726839
Atomization energy at 298.15 K (kcal/mol): -2065.45214859
Atomization enthalpy at 298.15 K (kcal/mol): -2077.307048618
Atomization free energy at 298.15 K (kcal/mol): -1908.732403349