Molecule SMILES: CC(CN1CC1)OC=O
Rotational constants A, B, C (GHz): 2.0391, 1.15668, 0.81693
Dipole moment mu (Debye): 5.2267
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1445.3154
Zero-point vibrational energy (Hartree): 0.168927
Internal energy at 0 K (Hartree): -440.277113
Internal energy at 298.15 K (Hartree): -440.267374
Enthalpy at 298.15 K (Hartree): -440.26643
Free energy at 298.15 K (Hartree): -440.312627
Heat capacity at 298.15 K (cal/mol K): 34.681
Atomization energy at 0 K (kcal/mol): -1870.264846631
Atomization energy at 298.15 K (kcal/mol): -1881.9283564141
Atomization enthalpy at 298.15 K (kcal/mol): -1893.190260437
Atomization free energy at 298.15 K (kcal/mol): -1736.0456916031