Molecule SMILES: CCCC1OC1C(C)C
Rotational constants A, B, C (GHz): 3.0267, 0.72996, 0.67973
Dipole moment mu (Debye): 1.6391
Isotropic polarizability alpha (Bohr^3): 90.27
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0878
HOMO-LUMO gap (Hartree): 0.3434
Electronic spatial extent r2 (Bohr^2): 1860.5831
Zero-point vibrational energy (Hartree): 0.226555
Internal energy at 0 K (Hartree): -389.48979
Internal energy at 298.15 K (Hartree): -389.478606
Enthalpy at 298.15 K (Hartree): -389.477662
Free energy at 298.15 K (Hartree): -389.526826
Heat capacity at 298.15 K (cal/mol K): 40.509
Atomization energy at 0 K (kcal/mol): -2288.3163625031
Atomization energy at 298.15 K (kcal/mol): -2303.5171405191
Atomization enthalpy at 298.15 K (kcal/mol): -2317.744024567
Atomization free energy at 298.15 K (kcal/mol): -2122.1890023341