Molecule SMILES: CC1(CO)CCC=C1
Rotational constants A, B, C (GHz): 3.16107, 1.61065, 1.47255
Dipole moment mu (Debye): 1.6035
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 978.602
Zero-point vibrational energy (Hartree): 0.17725
Internal energy at 0 K (Hartree): -349.016525
Internal energy at 298.15 K (Hartree): -349.008088
Enthalpy at 298.15 K (Hartree): -349.007144
Free energy at 298.15 K (Hartree): -349.049125
Heat capacity at 298.15 K (cal/mol K): 32.219
Atomization energy at 0 K (kcal/mol): -1895.871606394
Atomization energy at 298.15 K (kcal/mol): -1908.352760404
Atomization enthalpy at 298.15 K (kcal/mol): -1919.615291936
Atomization free energy at 298.15 K (kcal/mol): -1762.82965825