Molecule SMILES: CC1COC2CC(C2)O1
Rotational constants A, B, C (GHz): 2.79326, 1.56936, 1.24123
Dipole moment mu (Debye): 0.3922
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 1088.9522
Zero-point vibrational energy (Hartree): 0.183994
Internal energy at 0 K (Hartree): -424.208385
Internal energy at 298.15 K (Hartree): -424.200526
Enthalpy at 298.15 K (Hartree): -424.199582
Free energy at 298.15 K (Hartree): -424.240198
Heat capacity at 298.15 K (cal/mol K): 32.158
Atomization energy at 0 K (kcal/mol): -1975.7415794231
Atomization energy at 298.15 K (kcal/mol): -1989.4739863791
Atomization enthalpy at 298.15 K (kcal/mol): -2001.328886407
Atomization free energy at 298.15 K (kcal/mol): -1832.8226396191