Molecule SMILES: CCC1(O)CCCC=C1
Rotational constants A, B, C (GHz): 2.97881, 1.16884, 1.03979
Dipole moment mu (Debye): 1.616
Isotropic polarizability alpha (Bohr^3): 87.61
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1297.3129
Zero-point vibrational energy (Hartree): 0.206338
Internal energy at 0 K (Hartree): -388.316322
Internal energy at 298.15 K (Hartree): -388.306873
Enthalpy at 298.15 K (Hartree): -388.305929
Free energy at 298.15 K (Hartree): -388.350097
Heat capacity at 298.15 K (cal/mol K): 36.93
Atomization energy at 0 K (kcal/mol): -2179.8062512051
Atomization energy at 298.15 K (kcal/mol): -2194.318651848
Atomization enthalpy at 298.15 K (kcal/mol): -2207.359543886
Atomization free energy at 298.15 K (kcal/mol): -2025.003545959