Molecule SMILES: CCC1(O)C2CC2C1O
Rotational constants A, B, C (GHz): 2.33252, 1.4556, 1.25067
Dipole moment mu (Debye): 1.5572
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0521
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 1138.3541
Zero-point vibrational energy (Hartree): 0.180863
Internal energy at 0 K (Hartree): -424.19359
Internal energy at 298.15 K (Hartree): -424.184077
Enthalpy at 298.15 K (Hartree): -424.183133
Free energy at 298.15 K (Hartree): -424.227308
Heat capacity at 298.15 K (cal/mol K): 36.731
Atomization energy at 0 K (kcal/mol): -1966.457583768
Atomization energy at 298.15 K (kcal/mol): -1979.152090838
Atomization enthalpy at 298.15 K (kcal/mol): -1991.006990866
Atomization free energy at 298.15 K (kcal/mol): -1824.734048609