Molecule SMILES: CCC12OC1C=CC2O
Rotational constants A, B, C (GHz): 2.69582, 1.5477, 1.19657
Dipole moment mu (Debye): 1.977
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 1092.1081
Zero-point vibrational energy (Hartree): 0.158863
Internal energy at 0 K (Hartree): -423.015461
Internal energy at 298.15 K (Hartree): -423.006915
Enthalpy at 298.15 K (Hartree): -423.005971
Free energy at 298.15 K (Hartree): -423.048563
Heat capacity at 298.15 K (cal/mol K): 32.84
Atomization energy at 0 K (kcal/mol): -1855.0226530211
Atomization energy at 298.15 K (kcal/mol): -1866.546855806
Atomization enthalpy at 298.15 K (kcal/mol): -1877.215763824
Atomization free energy at 298.15 K (kcal/mol): -1726.28353409