Molecule SMILES: CCC1CC(=O)O1
Rotational constants A, B, C (GHz): 6.91956, 1.63045, 1.44116
Dipole moment mu (Debye): 4.1185
Isotropic polarizability alpha (Bohr^3): 57.54
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 849.9582
Zero-point vibrational energy (Hartree): 0.12481
Internal energy at 0 K (Hartree): -345.692143
Internal energy at 298.15 K (Hartree): -345.685151
Enthalpy at 298.15 K (Hartree): -345.684206
Free energy at 298.15 K (Hartree): -345.723385
Heat capacity at 298.15 K (cal/mol K): 25.061
Atomization energy at 0 K (kcal/mol): -1460.176419969
Atomization energy at 298.15 K (kcal/mol): -1469.1203057461
Atomization enthalpy at 298.15 K (kcal/mol): -1477.417857253
Atomization free energy at 298.15 K (kcal/mol): -1361.8953328801