Molecule SMILES: CC1OC(=N)C1CC#N
Rotational constants A, B, C (GHz): 2.63524, 1.19843, 0.88672
Dipole moment mu (Debye): 5.6962
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.2752
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1281.427
Zero-point vibrational energy (Hartree): 0.135567
Internal energy at 0 K (Hartree): -418.025031
Internal energy at 298.15 K (Hartree): -418.016123
Enthalpy at 298.15 K (Hartree): -418.015179
Free energy at 298.15 K (Hartree): -418.059487
Heat capacity at 298.15 K (cal/mol K): 31.861
Atomization energy at 0 K (kcal/mol): -1700.4954242261
Atomization energy at 298.15 K (kcal/mol): -1710.014735756
Atomization enthalpy at 298.15 K (kcal/mol): -1719.497651764
Atomization free energy at 298.15 K (kcal/mol): -1585.616724087