Molecule SMILES: CC1(C)CCC1OC=O
Rotational constants A, B, C (GHz): 2.7213, 1.02788, 0.92193
Dipole moment mu (Debye): 3.9445
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.276
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2856
Electronic spatial extent r2 (Bohr^2): 1377.3757
Zero-point vibrational energy (Hartree): 0.180266
Internal energy at 0 K (Hartree): -424.250526
Internal energy at 298.15 K (Hartree): -424.2407
Enthalpy at 298.15 K (Hartree): -424.239755
Free energy at 298.15 K (Hartree): -424.28571
Heat capacity at 298.15 K (cal/mol K): 35.985
Atomization energy at 0 K (kcal/mol): -2002.1854361921
Atomization energy at 298.15 K (kcal/mol): -2014.6835329451
Atomization enthalpy at 298.15 K (kcal/mol): -2026.537805464
Atomization free energy at 298.15 K (kcal/mol): -1861.3818292271