Molecule SMILES: CC1(O)CC2CC1C2O
Rotational constants A, B, C (GHz): 2.88231, 1.37294, 1.24747
Dipole moment mu (Debye): 1.492
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3212
Electronic spatial extent r2 (Bohr^2): 1107.7396
Zero-point vibrational energy (Hartree): 0.182541
Internal energy at 0 K (Hartree): -424.21152
Internal energy at 298.15 K (Hartree): -424.202901
Enthalpy at 298.15 K (Hartree): -424.201956
Free energy at 298.15 K (Hartree): -424.243831
Heat capacity at 298.15 K (cal/mol K): 35.056
Atomization energy at 0 K (kcal/mol): -1977.7088201381
Atomization energy at 298.15 K (kcal/mol): -1990.964320254
Atomization enthalpy at 298.15 K (kcal/mol): -2002.818592773
Atomization free energy at 298.15 K (kcal/mol): -1835.1023798161