Molecule SMILES: OC1C2CC3CC1C23O
Rotational constants A, B, C (GHz): 2.61912, 1.6075, 1.56071
Dipole moment mu (Debye): 2.1023
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 971.8051
Zero-point vibrational energy (Hartree): 0.160085
Internal energy at 0 K (Hartree): -422.98027
Internal energy at 298.15 K (Hartree): -422.972534
Enthalpy at 298.15 K (Hartree): -422.97159
Free energy at 298.15 K (Hartree): -423.011881
Heat capacity at 298.15 K (cal/mol K): 31.477
Atomization energy at 0 K (kcal/mol): -1832.9399838021
Atomization energy at 298.15 K (kcal/mol): -1844.972468877
Atomization enthalpy at 298.15 K (kcal/mol): -1855.641376895
Atomization free energy at 298.15 K (kcal/mol): -1703.2652489521