Molecule SMILES: CC12CCC1C2CO
Rotational constants A, B, C (GHz): 3.27663, 1.54097, 1.28858
Dipole moment mu (Debye): 1.9086
Isotropic polarizability alpha (Bohr^3): 74.95
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 1036.8873
Zero-point vibrational energy (Hartree): 0.177028
Internal energy at 0 K (Hartree): -348.97381
Internal energy at 298.15 K (Hartree): -348.965376
Enthalpy at 298.15 K (Hartree): -348.964432
Free energy at 298.15 K (Hartree): -349.006503
Heat capacity at 298.15 K (cal/mol K): 32.012
Atomization energy at 0 K (kcal/mol): -1869.0675594591
Atomization energy at 298.15 K (kcal/mol): -1881.5505959961
Atomization enthalpy at 298.15 K (kcal/mol): -1892.813127528
Atomization free energy at 298.15 K (kcal/mol): -1736.0839696521