Molecule SMILES: CCC1(O)C2CC1CC2
Rotational constants A, B, C (GHz): 2.93904, 1.36807, 1.24771
Dipole moment mu (Debye): 1.3241
Isotropic polarizability alpha (Bohr^3): 84.65
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 1155.0772
Zero-point vibrational energy (Hartree): 0.207265
Internal energy at 0 K (Hartree): -388.288154
Internal energy at 298.15 K (Hartree): -388.279521
Enthalpy at 298.15 K (Hartree): -388.278577
Free energy at 298.15 K (Hartree): -388.320816
Heat capacity at 298.15 K (cal/mol K): 35.14
Atomization energy at 0 K (kcal/mol): -2162.1305776931
Atomization energy at 298.15 K (kcal/mol): -2177.15502568
Atomization enthalpy at 298.15 K (kcal/mol): -2190.195917718
Atomization free energy at 298.15 K (kcal/mol): -2006.62945493