Molecule SMILES: CC1CC1C1CCC1O
Rotational constants A, B, C (GHz): 2.95855, 1.06647, 0.87427
Dipole moment mu (Debye): 1.2484
Isotropic polarizability alpha (Bohr^3): 86.59
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 1419.0535
Zero-point vibrational energy (Hartree): 0.205401
Internal energy at 0 K (Hartree): -388.265096
Internal energy at 298.15 K (Hartree): -388.255424
Enthalpy at 298.15 K (Hartree): -388.25448
Free energy at 298.15 K (Hartree): -388.299903
Heat capacity at 298.15 K (cal/mol K): 36.729
Atomization energy at 0 K (kcal/mol): -2147.6614751711
Atomization energy at 298.15 K (kcal/mol): -2162.0339413071
Atomization enthalpy at 298.15 K (kcal/mol): -2175.074833345
Atomization free energy at 298.15 K (kcal/mol): -1993.506359213