Molecule SMILES: CC1C2C3CC1(CO)C23
Rotational constants A, B, C (GHz): 2.50235, 1.58881, 1.26881
Dipole moment mu (Debye): 1.5709
Isotropic polarizability alpha (Bohr^3): 81.78
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 1090.4696
Zero-point vibrational energy (Hartree): 0.182655
Internal energy at 0 K (Hartree): -387.036697
Internal energy at 298.15 K (Hartree): -387.028127
Enthalpy at 298.15 K (Hartree): -387.027183
Free energy at 298.15 K (Hartree): -387.069574
Heat capacity at 298.15 K (cal/mol K): 33.674
Atomization energy at 0 K (kcal/mol): -2004.6816669941
Atomization energy at 298.15 K (kcal/mol): -2017.9685425601
Atomization enthalpy at 298.15 K (kcal/mol): -2029.823442588
Atomization free energy at 298.15 K (kcal/mol): -1862.6864204381