Molecule SMILES: CCC1COC2CC2C1
Rotational constants A, B, C (GHz): 3.51047, 1.06282, 0.90254
Dipole moment mu (Debye): 1.3573
Isotropic polarizability alpha (Bohr^3): 84.8
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 1384.9594
Zero-point vibrational energy (Hartree): 0.207277
Internal energy at 0 K (Hartree): -388.283588
Internal energy at 298.15 K (Hartree): -388.274715
Enthalpy at 298.15 K (Hartree): -388.273771
Free energy at 298.15 K (Hartree): -388.317222
Heat capacity at 298.15 K (cal/mol K): 34.646
Atomization energy at 0 K (kcal/mol): -2159.2653715991
Atomization energy at 298.15 K (kcal/mol): -2174.1392174261
Atomization enthalpy at 298.15 K (kcal/mol): -2187.180109464
Atomization free energy at 298.15 K (kcal/mol): -2004.3741875841