Molecule SMILES: COCC1CCCC1O
Rotational constants A, B, C (GHz): 3.23288, 0.92432, 0.80553
Dipole moment mu (Debye): 1.4823
Isotropic polarizability alpha (Bohr^3): 82.46
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 1527.36
Zero-point vibrational energy (Hartree): 0.205727
Internal energy at 0 K (Hartree): -425.428582
Internal energy at 298.15 K (Hartree): -425.418433
Enthalpy at 298.15 K (Hartree): -425.417489
Free energy at 298.15 K (Hartree): -425.464827
Heat capacity at 298.15 K (cal/mol K): 36.557
Atomization energy at 0 K (kcal/mol): -2113.5745587821
Atomization energy at 298.15 K (kcal/mol): -2127.647075616
Atomization enthalpy at 298.15 K (kcal/mol): -2140.687967654
Atomization free energy at 298.15 K (kcal/mol): -1960.0657770941