Molecule SMILES: CC12CC(C1)C(CO)C2
Rotational constants A, B, C (GHz): 3.21205, 1.11659, 0.99634
Dipole moment mu (Debye): 1.2561
Isotropic polarizability alpha (Bohr^3): 85.64
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.34
Electronic spatial extent r2 (Bohr^2): 1307.9122
Zero-point vibrational energy (Hartree): 0.207017
Internal energy at 0 K (Hartree): -388.284594
Internal energy at 298.15 K (Hartree): -388.275742
Enthalpy at 298.15 K (Hartree): -388.274798
Free energy at 298.15 K (Hartree): -388.317761
Heat capacity at 298.15 K (cal/mol K): 35.183
Atomization energy at 0 K (kcal/mol): -2159.8966456531
Atomization energy at 298.15 K (kcal/mol): -2174.7836691691
Atomization enthalpy at 298.15 K (kcal/mol): -2187.824561207
Atomization free energy at 298.15 K (kcal/mol): -2004.7124149351