Molecule SMILES: CC1(OC1CO)C1CC1
Rotational constants A, B, C (GHz): 2.88854, 1.00822, 0.89504
Dipole moment mu (Debye): 2.2278
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3355
Electronic spatial extent r2 (Bohr^2): 1400.4363
Zero-point vibrational energy (Hartree): 0.180642
Internal energy at 0 K (Hartree): -424.189645
Internal energy at 298.15 K (Hartree): -424.179769
Enthalpy at 298.15 K (Hartree): -424.178824
Free energy at 298.15 K (Hartree): -424.225273
Heat capacity at 298.15 K (cal/mol K): 36.334
Atomization energy at 0 K (kcal/mol): -1963.982060763
Atomization energy at 298.15 K (kcal/mol): -1976.4487820661
Atomization enthalpy at 298.15 K (kcal/mol): -1988.303054585
Atomization free energy at 298.15 K (kcal/mol): -1823.4570677941