Molecule SMILES: NC12CC1OC2C#N
Rotational constants A, B, C (GHz): 3.36751, 1.84411, 1.53492
Dipole moment mu (Debye): 5.5159
Isotropic polarizability alpha (Bohr^3): 61.75
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 843.6807
Zero-point vibrational energy (Hartree): 0.107039
Internal energy at 0 K (Hartree): -378.673287
Internal energy at 298.15 K (Hartree): -378.665971
Enthalpy at 298.15 K (Hartree): -378.665027
Free energy at 298.15 K (Hartree): -378.704775
Heat capacity at 298.15 K (cal/mol K): 27.216
Atomization energy at 0 K (kcal/mol): -1383.963569392
Atomization energy at 298.15 K (kcal/mol): -1391.815589509
Atomization enthalpy at 298.15 K (kcal/mol): -1399.520145011
Atomization free energy at 298.15 K (kcal/mol): -1289.720502718