Molecule SMILES: CCC1(CCC=C1)OC
Rotational constants A, B, C (GHz): 2.25581, 1.39601, 1.1241
Dipole moment mu (Debye): 0.9496
Isotropic polarizability alpha (Bohr^3): 87.27
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1246.5072
Zero-point vibrational energy (Hartree): 0.204842
Internal energy at 0 K (Hartree): -388.298167
Internal energy at 298.15 K (Hartree): -388.288252
Enthalpy at 298.15 K (Hartree): -388.287308
Free energy at 298.15 K (Hartree): -388.333058
Heat capacity at 298.15 K (cal/mol K): 37.024
Atomization energy at 0 K (kcal/mol): -2168.41382531
Atomization energy at 298.15 K (kcal/mol): -2182.6338067591
Atomization enthalpy at 298.15 K (kcal/mol): -2195.674698797
Atomization free energy at 298.15 K (kcal/mol): -2014.3114201081