Molecule SMILES: CC1CC2COC2C1O
Rotational constants A, B, C (GHz): 3.00967, 1.43147, 1.18709
Dipole moment mu (Debye): 2.8018
Isotropic polarizability alpha (Bohr^3): 77.3
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 1119.5586
Zero-point vibrational energy (Hartree): 0.18367
Internal energy at 0 K (Hartree): -424.214192
Internal energy at 298.15 K (Hartree): -424.205739
Enthalpy at 298.15 K (Hartree): -424.204795
Free energy at 298.15 K (Hartree): -424.247041
Heat capacity at 298.15 K (cal/mol K): 32.99
Atomization energy at 0 K (kcal/mol): -1979.3855241861
Atomization energy at 298.15 K (kcal/mol): -1992.7451907961
Atomization enthalpy at 298.15 K (kcal/mol): -2004.600090824
Atomization free energy at 298.15 K (kcal/mol): -1837.1166837061