Molecule SMILES: CC1(O)CNC1C#N
Rotational constants A, B, C (GHz): 3.0767, 1.73457, 1.44328
Dipole moment mu (Debye): 3.4452
Isotropic polarizability alpha (Bohr^3): 65.34
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 910.033
Zero-point vibrational energy (Hartree): 0.129998
Internal energy at 0 K (Hartree): -379.911012
Internal energy at 298.15 K (Hartree): -379.902907
Enthalpy at 298.15 K (Hartree): -379.901963
Free energy at 298.15 K (Hartree): -379.943203
Heat capacity at 298.15 K (cal/mol K): 30.066
Atomization energy at 0 K (kcal/mol): -1532.7955265031
Atomization energy at 298.15 K (kcal/mol): -1541.929547507
Atomization enthalpy at 298.15 K (kcal/mol): -1550.820095019
Atomization free energy at 298.15 K (kcal/mol): -1425.622636884