Molecule SMILES: CCC12C3CC1OC2C3
Rotational constants A, B, C (GHz): 2.72646, 1.4519, 1.42527
Dipole moment mu (Debye): 1.8961
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1078.2658
Zero-point vibrational energy (Hartree): 0.183473
Internal energy at 0 K (Hartree): -387.050153
Internal energy at 298.15 K (Hartree): -387.042188
Enthalpy at 298.15 K (Hartree): -387.041243
Free energy at 298.15 K (Hartree): -387.08254
Heat capacity at 298.15 K (cal/mol K): 31.654
Atomization energy at 0 K (kcal/mol): -2013.1254280981
Atomization energy at 298.15 K (kcal/mol): -2026.7919466091
Atomization enthalpy at 298.15 K (kcal/mol): -2038.646219128
Atomization free energy at 298.15 K (kcal/mol): -1870.8227021321