Molecule SMILES: OC1COCCC11CC1
Rotational constants A, B, C (GHz): 2.3988, 1.58086, 1.26142
Dipole moment mu (Debye): 1.7875
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3244
Electronic spatial extent r2 (Bohr^2): 1094.2306
Zero-point vibrational energy (Hartree): 0.184331
Internal energy at 0 K (Hartree): -424.219614
Internal energy at 298.15 K (Hartree): -424.211404
Enthalpy at 298.15 K (Hartree): -424.21046
Free energy at 298.15 K (Hartree): -424.251953
Heat capacity at 298.15 K (cal/mol K): 33.077
Atomization energy at 0 K (kcal/mol): -1982.787877984
Atomization energy at 298.15 K (kcal/mol): -1996.300029281
Atomization enthalpy at 298.15 K (kcal/mol): -2008.154929309
Atomization free energy at 298.15 K (kcal/mol): -1840.199007914