Molecule SMILES: CCC1C(C)C1OC=O
Rotational constants A, B, C (GHz): 2.1006, 1.13658, 0.8777
Dipole moment mu (Debye): 3.7711
Isotropic polarizability alpha (Bohr^3): 80.46
HOMO energy (Hartree): -0.2709
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1422.4895
Zero-point vibrational energy (Hartree): 0.180166
Internal energy at 0 K (Hartree): -424.239601
Internal energy at 298.15 K (Hartree): -424.22924
Enthalpy at 298.15 K (Hartree): -424.228296
Free energy at 298.15 K (Hartree): -424.275866
Heat capacity at 298.15 K (cal/mol K): 36.424
Atomization energy at 0 K (kcal/mol): -1995.3299003671
Atomization energy at 298.15 K (kcal/mol): -2007.4922798051
Atomization enthalpy at 298.15 K (kcal/mol): -2019.347179833
Atomization free energy at 298.15 K (kcal/mol): -1855.2046306311