Molecule SMILES: CCC1(C)CCOC1=O
Rotational constants A, B, C (GHz): 2.17311, 1.4845, 1.29972
Dipole moment mu (Debye): 4.0451
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1139.0196
Zero-point vibrational energy (Hartree): 0.18254
Internal energy at 0 K (Hartree): -424.286423
Internal energy at 298.15 K (Hartree): -424.277093
Enthalpy at 298.15 K (Hartree): -424.276149
Free energy at 298.15 K (Hartree): -424.320281
Heat capacity at 298.15 K (cal/mol K): 34.922
Atomization energy at 0 K (kcal/mol): -2024.7111267651
Atomization energy at 298.15 K (kcal/mol): -2037.5204679821
Atomization enthalpy at 298.15 K (kcal/mol): -2049.37536801
Atomization free energy at 298.15 K (kcal/mol): -1883.0754428661