Molecule SMILES: CC1OC1C1(C)CCO1
Rotational constants A, B, C (GHz): 2.5111, 1.34641, 1.26577
Dipole moment mu (Debye): 1.7666
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 1157.8006
Zero-point vibrational energy (Hartree): 0.180686
Internal energy at 0 K (Hartree): -424.19613
Internal energy at 298.15 K (Hartree): -424.186708
Enthalpy at 298.15 K (Hartree): -424.185764
Free energy at 298.15 K (Hartree): -424.230368
Heat capacity at 298.15 K (cal/mol K): 35.103
Atomization energy at 0 K (kcal/mol): -1968.0514566281
Atomization energy at 298.15 K (kcal/mol): -1980.8030670171
Atomization enthalpy at 298.15 K (kcal/mol): -1992.657967045
Atomization free energy at 298.15 K (kcal/mol): -1826.6542261491