Molecule SMILES: CC1CC(N)C1(O)C#N
Rotational constants A, B, C (GHz): 1.84338, 1.66072, 1.15407
Dipole moment mu (Debye): 5.5538
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 1156.8725
Zero-point vibrational energy (Hartree): 0.159074
Internal energy at 0 K (Hartree): -419.210758
Internal energy at 298.15 K (Hartree): -419.201429
Enthalpy at 298.15 K (Hartree): -419.200485
Free energy at 298.15 K (Hartree): -419.244484
Heat capacity at 298.15 K (cal/mol K): 35.225
Atomization energy at 0 K (kcal/mol): -1816.698168355
Atomization energy at 298.15 K (kcal/mol): -1827.7304040841
Atomization enthalpy at 298.15 K (kcal/mol): -1838.3993121021
Atomization free energy at 298.15 K (kcal/mol): -1687.990424874