Molecule SMILES: CC(N)(C#N)C1CC1O
Rotational constants A, B, C (GHz): 2.26527, 1.39011, 1.14114
Dipole moment mu (Debye): 4.2434
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 1163.1399
Zero-point vibrational energy (Hartree): 0.158368
Internal energy at 0 K (Hartree): -419.195357
Internal energy at 298.15 K (Hartree): -419.185727
Enthalpy at 298.15 K (Hartree): -419.184783
Free energy at 298.15 K (Hartree): -419.229354
Heat capacity at 298.15 K (cal/mol K): 36.437
Atomization energy at 0 K (kcal/mol): -1807.033902246
Atomization energy at 298.15 K (kcal/mol): -1817.877257766
Atomization enthalpy at 298.15 K (kcal/mol): -1828.546165784
Atomization free energy at 298.15 K (kcal/mol): -1678.496213704