Molecule SMILES: CCC1=CCOC1C=O
Rotational constants A, B, C (GHz): 2.25118, 1.35794, 1.00556
Dipole moment mu (Debye): 3.602
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2008
Electronic spatial extent r2 (Bohr^2): 1250.1717
Zero-point vibrational energy (Hartree): 0.157604
Internal energy at 0 K (Hartree): -423.038137
Internal energy at 298.15 K (Hartree): -423.028887
Enthalpy at 298.15 K (Hartree): -423.027943
Free energy at 298.15 K (Hartree): -423.073213
Heat capacity at 298.15 K (cal/mol K): 32.83
Atomization energy at 0 K (kcal/mol): -1869.2520471051
Atomization energy at 298.15 K (kcal/mol): -1880.3344835541
Atomization enthalpy at 298.15 K (kcal/mol): -1891.003391572
Atomization free energy at 298.15 K (kcal/mol): -1741.7516309401