Molecule SMILES: CCNC1COC1C#N
Rotational constants A, B, C (GHz): 2.52133, 1.0518, 0.80677
Dipole moment mu (Debye): 4.2568
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1446.3754
Zero-point vibrational energy (Hartree): 0.158925
Internal energy at 0 K (Hartree): -419.184892
Internal energy at 298.15 K (Hartree): -419.175389
Enthalpy at 298.15 K (Hartree): -419.174445
Free energy at 298.15 K (Hartree): -419.220273
Heat capacity at 298.15 K (cal/mol K): 33.51
Atomization energy at 0 K (kcal/mol): -1800.467020561
Atomization energy at 298.15 K (kcal/mol): -1811.390069724
Atomization enthalpy at 298.15 K (kcal/mol): -1822.058977742
Atomization free energy at 298.15 K (kcal/mol): -1672.797804475