Molecule SMILES: CC1NC(CC#N)C1O
Rotational constants A, B, C (GHz): 3.40705, 0.95308, 0.82383
Dipole moment mu (Debye): 3.6095
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1407.5978
Zero-point vibrational energy (Hartree): 0.159003
Internal energy at 0 K (Hartree): -419.201585
Internal energy at 298.15 K (Hartree): -419.192143
Enthalpy at 298.15 K (Hartree): -419.191199
Free energy at 298.15 K (Hartree): -419.23649
Heat capacity at 298.15 K (cal/mol K): 34.349
Atomization energy at 0 K (kcal/mol): -1810.9420282981
Atomization energy at 298.15 K (kcal/mol): -1821.90335551
Atomization enthalpy at 298.15 K (kcal/mol): -1832.572263528
Atomization free energy at 298.15 K (kcal/mol): -1682.974117928