Molecule SMILES: CC1(O)CNC1CC#N
Rotational constants A, B, C (GHz): 3.13925, 0.98282, 0.90809
Dipole moment mu (Debye): 5.0885
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1341.3943
Zero-point vibrational energy (Hartree): 0.158484
Internal energy at 0 K (Hartree): -419.201743
Internal energy at 298.15 K (Hartree): -419.192321
Enthalpy at 298.15 K (Hartree): -419.191377
Free energy at 298.15 K (Hartree): -419.236103
Heat capacity at 298.15 K (cal/mol K): 34.904
Atomization energy at 0 K (kcal/mol): -1811.0411747201
Atomization energy at 298.15 K (kcal/mol): -1822.015052112
Atomization enthalpy at 298.15 K (kcal/mol): -1832.68396013
Atomization free energy at 298.15 K (kcal/mol): -1682.731271945