Molecule SMILES: CC1COCCCC1O
Rotational constants A, B, C (GHz): 2.25434, 1.43673, 1.01457
Dipole moment mu (Debye): 2.173
Isotropic polarizability alpha (Bohr^3): 81.54
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 1260.4612
Zero-point vibrational energy (Hartree): 0.206839
Internal energy at 0 K (Hartree): -425.429077
Internal energy at 298.15 K (Hartree): -425.419744
Enthalpy at 298.15 K (Hartree): -425.4188
Free energy at 298.15 K (Hartree): -425.462908
Heat capacity at 298.15 K (cal/mol K): 36.213
Atomization energy at 0 K (kcal/mol): -2113.8851757371
Atomization energy at 298.15 K (kcal/mol): -2128.469739915
Atomization enthalpy at 298.15 K (kcal/mol): -2141.510631953
Atomization free energy at 298.15 K (kcal/mol): -1958.8615873231