Molecule SMILES: CC1(C)OCCC1C=O
Rotational constants A, B, C (GHz): 2.21778, 1.43085, 1.11931
Dipole moment mu (Debye): 1.8497
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1188.5905
Zero-point vibrational energy (Hartree): 0.180821
Internal energy at 0 K (Hartree): -424.251152
Internal energy at 298.15 K (Hartree): -424.241601
Enthalpy at 298.15 K (Hartree): -424.240657
Free energy at 298.15 K (Hartree): -424.2866
Heat capacity at 298.15 K (cal/mol K): 35.395
Atomization energy at 0 K (kcal/mol): -2002.5782568261
Atomization energy at 298.15 K (kcal/mol): -2015.248918554
Atomization enthalpy at 298.15 K (kcal/mol): -2027.103818582
Atomization free energy at 298.15 K (kcal/mol): -1861.9403122371