Molecule SMILES: CCC1(CC=CC1)OC
Rotational constants A, B, C (GHz): 2.30107, 1.38287, 1.1171
Dipole moment mu (Debye): 0.9853
Isotropic polarizability alpha (Bohr^3): 86.04
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1240.7284
Zero-point vibrational energy (Hartree): 0.205094
Internal energy at 0 K (Hartree): -388.297068
Internal energy at 298.15 K (Hartree): -388.287362
Enthalpy at 298.15 K (Hartree): -388.286418
Free energy at 298.15 K (Hartree): -388.331441
Heat capacity at 298.15 K (cal/mol K): 36.845
Atomization energy at 0 K (kcal/mol): -2167.7241929191
Atomization energy at 298.15 K (kcal/mol): -2182.0753237491
Atomization enthalpy at 298.15 K (kcal/mol): -2195.116215787
Atomization free energy at 298.15 K (kcal/mol): -2013.2967380551