Molecule SMILES: CCC1C2CC(C)OC12
Rotational constants A, B, C (GHz): 2.57806, 1.2236, 1.06386
Dipole moment mu (Debye): 1.3031
Isotropic polarizability alpha (Bohr^3): 85.55
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 1299.4926
Zero-point vibrational energy (Hartree): 0.206039
Internal energy at 0 K (Hartree): -388.290706
Internal energy at 298.15 K (Hartree): -388.281435
Enthalpy at 298.15 K (Hartree): -388.28049
Free energy at 298.15 K (Hartree): -388.325085
Heat capacity at 298.15 K (cal/mol K): 35.46
Atomization energy at 0 K (kcal/mol): -2163.7319806611
Atomization energy at 298.15 K (kcal/mol): -2178.3560779061
Atomization enthalpy at 298.15 K (kcal/mol): -2191.396342435
Atomization free energy at 298.15 K (kcal/mol): -2009.3082908511