Molecule SMILES: C1C2CC3(C12)C1COC31
Rotational constants A, B, C (GHz): 4.30351, 1.2393, 1.20009
Dipole moment mu (Debye): 1.8897
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 1096.3011
Zero-point vibrational energy (Hartree): 0.160195
Internal energy at 0 K (Hartree): -385.804792
Internal energy at 298.15 K (Hartree): -385.797575
Enthalpy at 298.15 K (Hartree): -385.796631
Free energy at 298.15 K (Hartree): -385.836362
Heat capacity at 298.15 K (cal/mol K): 29.255
Atomization energy at 0 K (kcal/mol): -1859.5018122631
Atomization energy at 298.15 K (kcal/mol): -1871.8606020181
Atomization enthalpy at 298.15 K (kcal/mol): -1882.529510036
Atomization free energy at 298.15 K (kcal/mol): -1730.0573732161