Molecule SMILES: CCC1C(C)OC1C=O
Rotational constants A, B, C (GHz): 1.87881, 1.49463, 1.127
Dipole moment mu (Debye): 3.3448
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1227.447
Zero-point vibrational energy (Hartree): 0.180125
Internal energy at 0 K (Hartree): -424.221781
Internal energy at 298.15 K (Hartree): -424.211838
Enthalpy at 298.15 K (Hartree): -424.210894
Free energy at 298.15 K (Hartree): -424.257137
Heat capacity at 298.15 K (cal/mol K): 35.666
Atomization energy at 0 K (kcal/mol): -1984.1476899871
Atomization energy at 298.15 K (kcal/mol): -1996.5723681871
Atomization enthalpy at 298.15 K (kcal/mol): -2008.427268215
Atomization free energy at 298.15 K (kcal/mol): -1843.4520145701