Molecule SMILES: CCC1(C)C2CC1C2O
Rotational constants A, B, C (GHz): 2.76199, 1.33443, 1.08582
Dipole moment mu (Debye): 1.6262
Isotropic polarizability alpha (Bohr^3): 85.46
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 1225.3729
Zero-point vibrational energy (Hartree): 0.205632
Internal energy at 0 K (Hartree): -388.229473
Internal energy at 298.15 K (Hartree): -388.220152
Enthalpy at 298.15 K (Hartree): -388.219208
Free energy at 298.15 K (Hartree): -388.263074
Heat capacity at 298.15 K (cal/mol K): 36.794
Atomization energy at 0 K (kcal/mol): -2125.307722064
Atomization energy at 298.15 K (kcal/mol): -2139.9004438591
Atomization enthalpy at 298.15 K (kcal/mol): -2152.941335897
Atomization free energy at 298.15 K (kcal/mol): -1970.3958302521