Molecule SMILES: CC1NC1C1(CN1)C=O
Rotational constants A, B, C (GHz): 2.13667, 1.54585, 1.16922
Dipole moment mu (Debye): 2.7055
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1135.2669
Zero-point vibrational energy (Hartree): 0.158925
Internal energy at 0 K (Hartree): -419.167423
Internal energy at 298.15 K (Hartree): -419.158395
Enthalpy at 298.15 K (Hartree): -419.157451
Free energy at 298.15 K (Hartree): -419.201401
Heat capacity at 298.15 K (cal/mol K): 33.311
Atomization energy at 0 K (kcal/mol): -1789.50506584
Atomization energy at 298.15 K (kcal/mol): -1800.726181778
Atomization enthalpy at 298.15 K (kcal/mol): -1811.395089796
Atomization free energy at 298.15 K (kcal/mol): -1660.955454627