Molecule SMILES: COCCC1(CC1)O
Rotational constants A, B, C (GHz): 4.96878, 0.90831, 0.86528
Dipole moment mu (Debye): 1.9068
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.3243
Electronic spatial extent r2 (Bohr^2): 1400.881
Zero-point vibrational energy (Hartree): 0.174734
Internal energy at 0 K (Hartree): -386.11099
Internal energy at 298.15 K (Hartree): -386.101507
Enthalpy at 298.15 K (Hartree): -386.100563
Free energy at 298.15 K (Hartree): -386.145629
Heat capacity at 298.15 K (cal/mol K): 34.045
Atomization energy at 0 K (kcal/mol): -1818.4733913161
Atomization energy at 298.15 K (kcal/mol): -1830.297543403
Atomization enthalpy at 298.15 K (kcal/mol): -1841.560074935
Atomization free energy at 298.15 K (kcal/mol): -1686.4549103511