Molecule SMILES: CCCC12OC3CC1C23
Rotational constants A, B, C (GHz): 4.30274, 0.95204, 0.93934
Dipole moment mu (Debye): 1.5048
Isotropic polarizability alpha (Bohr^3): 82.36
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0878
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1383.0262
Zero-point vibrational energy (Hartree): 0.182338
Internal energy at 0 K (Hartree): -387.031995
Internal energy at 298.15 K (Hartree): -387.02354
Enthalpy at 298.15 K (Hartree): -387.022596
Free energy at 298.15 K (Hartree): -387.06554
Heat capacity at 298.15 K (cal/mol K): 32.678
Atomization energy at 0 K (kcal/mol): -2001.731119676
Atomization energy at 298.15 K (kcal/mol): -2015.0901587771
Atomization enthalpy at 298.15 K (kcal/mol): -2026.945058805
Atomization free energy at 298.15 K (kcal/mol): -1860.155049132