Molecule SMILES: CCC1(O)CC2CC2C1
Rotational constants A, B, C (GHz): 2.75016, 1.25029, 1.13856
Dipole moment mu (Debye): 1.2506
Isotropic polarizability alpha (Bohr^3): 84.17
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 1229.4915
Zero-point vibrational energy (Hartree): 0.206365
Internal energy at 0 K (Hartree): -388.294235
Internal energy at 298.15 K (Hartree): -388.285154
Enthalpy at 298.15 K (Hartree): -388.284209
Free energy at 298.15 K (Hartree): -388.327554
Heat capacity at 298.15 K (cal/mol K): 36.261
Atomization energy at 0 K (kcal/mol): -2165.9464599221
Atomization energy at 298.15 K (kcal/mol): -2180.689783877
Atomization enthalpy at 298.15 K (kcal/mol): -2193.730048406
Atomization free energy at 298.15 K (kcal/mol): -2010.857610572