Molecule SMILES: CC1OCCCCC=C1
Rotational constants A, B, C (GHz): 2.34888, 1.42578, 1.03326
Dipole moment mu (Debye): 1.4011
Isotropic polarizability alpha (Bohr^3): 87.67
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1263.0308
Zero-point vibrational energy (Hartree): 0.207346
Internal energy at 0 K (Hartree): -388.29487
Internal energy at 298.15 K (Hartree): -388.285977
Enthalpy at 298.15 K (Hartree): -388.285033
Free energy at 298.15 K (Hartree): -388.327869
Heat capacity at 298.15 K (cal/mol K): 35.28
Atomization energy at 0 K (kcal/mol): -2166.3449281371
Atomization energy at 298.15 K (kcal/mol): -2181.206223784
Atomization enthalpy at 298.15 K (kcal/mol): -2194.247115822
Atomization free energy at 298.15 K (kcal/mol): -2011.055275907