Molecule SMILES: CCC12CC(C1)C2CO
Rotational constants A, B, C (GHz): 2.14619, 1.37581, 1.00115
Dipole moment mu (Debye): 1.2807
Isotropic polarizability alpha (Bohr^3): 86.56
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.335
Electronic spatial extent r2 (Bohr^2): 1305.9043
Zero-point vibrational energy (Hartree): 0.205734
Internal energy at 0 K (Hartree): -388.240249
Internal energy at 298.15 K (Hartree): -388.230766
Enthalpy at 298.15 K (Hartree): -388.229822
Free energy at 298.15 K (Hartree): -388.274808
Heat capacity at 298.15 K (cal/mol K): 36.111
Atomization energy at 0 K (kcal/mol): -2132.0697590481
Atomization energy at 298.15 K (kcal/mol): -2146.5608243851
Atomization enthalpy at 298.15 K (kcal/mol): -2159.601716423
Atomization free energy at 298.15 K (kcal/mol): -1977.7590208581