Molecule SMILES: CC1(O)CCCC=CC1
Rotational constants A, B, C (GHz): 2.4793, 1.43294, 1.1495
Dipole moment mu (Debye): 1.6091
Isotropic polarizability alpha (Bohr^3): 86.49
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1194.7992
Zero-point vibrational energy (Hartree): 0.206717
Internal energy at 0 K (Hartree): -388.311313
Internal energy at 298.15 K (Hartree): -388.302192
Enthalpy at 298.15 K (Hartree): -388.301248
Free energy at 298.15 K (Hartree): -388.344439
Heat capacity at 298.15 K (cal/mol K): 36.568
Atomization energy at 0 K (kcal/mol): -2176.663058624
Atomization energy at 298.15 K (kcal/mol): -2191.381282219
Atomization enthalpy at 298.15 K (kcal/mol): -2204.422174257
Atomization free energy at 298.15 K (kcal/mol): -2021.453100037