Molecule SMILES: CC1(CCO)NC1C#N
Rotational constants A, B, C (GHz): 3.80802, 0.90594, 0.82734
Dipole moment mu (Debye): 6.1427
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1409.0745
Zero-point vibrational energy (Hartree): 0.158198
Internal energy at 0 K (Hartree): -419.194182
Internal energy at 298.15 K (Hartree): -419.184362
Enthalpy at 298.15 K (Hartree): -419.183418
Free energy at 298.15 K (Hartree): -419.229187
Heat capacity at 298.15 K (cal/mol K): 35.486
Atomization energy at 0 K (kcal/mol): -1806.2965791711
Atomization energy at 298.15 K (kcal/mol): -1817.0207079811
Atomization enthalpy at 298.15 K (kcal/mol): -1827.6896159991
Atomization free energy at 298.15 K (kcal/mol): -1678.3914197011