Molecule SMILES: OC12CN(C1)C2C1CC1
Rotational constants A, B, C (GHz): 3.03873, 1.23629, 1.05
Dipole moment mu (Debye): 1.4905
Isotropic polarizability alpha (Bohr^3): 80.36
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 1215.6863
Zero-point vibrational energy (Hartree): 0.171628
Internal energy at 0 K (Hartree): -403.052631
Internal energy at 298.15 K (Hartree): -403.044449
Enthalpy at 298.15 K (Hartree): -403.043505
Free energy at 298.15 K (Hartree): -403.085705
Heat capacity at 298.15 K (cal/mol K): 32.282
Atomization energy at 0 K (kcal/mol): -1866.076224056
Atomization energy at 298.15 K (kcal/mol): -1878.717392861
Atomization enthalpy at 298.15 K (kcal/mol): -1889.979296884
Atomization free energy at 298.15 K (kcal/mol): -1730.58197074