Molecule SMILES: OC12COCC11CC2C1
Rotational constants A, B, C (GHz): 2.5758, 1.92007, 1.57675
Dipole moment mu (Debye): 2.6105
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 928.5927
Zero-point vibrational energy (Hartree): 0.16082
Internal energy at 0 K (Hartree): -422.947193
Internal energy at 298.15 K (Hartree): -422.939908
Enthalpy at 298.15 K (Hartree): -422.938963
Free energy at 298.15 K (Hartree): -422.978448
Heat capacity at 298.15 K (cal/mol K): 30.092
Atomization energy at 0 K (kcal/mol): -1812.1838686091
Atomization energy at 298.15 K (kcal/mol): -1824.499360243
Atomization enthalpy at 298.15 K (kcal/mol): -1835.167640752
Atomization free energy at 298.15 K (kcal/mol): -1682.285740555