Molecule SMILES: CC1(O)C2CC2C11CO1
Rotational constants A, B, C (GHz): 2.092, 1.8754, 1.42202
Dipole moment mu (Debye): 2.9273
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 1018.3563
Zero-point vibrational energy (Hartree): 0.157143
Internal energy at 0 K (Hartree): -422.966689
Internal energy at 298.15 K (Hartree): -422.958128
Enthalpy at 298.15 K (Hartree): -422.957184
Free energy at 298.15 K (Hartree): -422.999199
Heat capacity at 298.15 K (cal/mol K): 33.705
Atomization energy at 0 K (kcal/mol): -1824.417784073
Atomization energy at 298.15 K (kcal/mol): -1835.932574223
Atomization enthalpy at 298.15 K (kcal/mol): -1846.601482241
Atomization free energy at 298.15 K (kcal/mol): -1695.3071798141