Molecule SMILES: OC1CC2(CCC2)C1O
Rotational constants A, B, C (GHz): 3.26737, 1.1921, 1.04997
Dipole moment mu (Debye): 1.1282
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0566
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 1218.9393
Zero-point vibrational energy (Hartree): 0.182357
Internal energy at 0 K (Hartree): -424.199337
Internal energy at 298.15 K (Hartree): -424.190347
Enthalpy at 298.15 K (Hartree): -424.189402
Free energy at 298.15 K (Hartree): -424.233079
Heat capacity at 298.15 K (cal/mol K): 34.698
Atomization energy at 0 K (kcal/mol): -1970.0638779911
Atomization energy at 298.15 K (kcal/mol): -1983.086572268
Atomization enthalpy at 298.15 K (kcal/mol): -1994.940844787
Atomization free energy at 298.15 K (kcal/mol): -1828.3554030481