Molecule SMILES: CCCC1COC1C=O
Rotational constants A, B, C (GHz): 2.6902, 0.92942, 0.77906
Dipole moment mu (Debye): 3.8073
Isotropic polarizability alpha (Bohr^3): 79.29
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1541.7705
Zero-point vibrational energy (Hartree): 0.180544
Internal energy at 0 K (Hartree): -424.215132
Internal energy at 298.15 K (Hartree): -424.205181
Enthalpy at 298.15 K (Hartree): -424.204237
Free energy at 298.15 K (Hartree): -424.251397
Heat capacity at 298.15 K (cal/mol K): 34.826
Atomization energy at 0 K (kcal/mol): -1979.9753826461
Atomization energy at 298.15 K (kcal/mol): -1992.395040774
Atomization enthalpy at 298.15 K (kcal/mol): -2004.249940802
Atomization free energy at 298.15 K (kcal/mol): -1839.8501129101