Molecule SMILES: NC12CC1OCC2C#N
Rotational constants A, B, C (GHz): 2.43392, 1.58673, 1.18561
Dipole moment mu (Debye): 3.4257
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1059.1415
Zero-point vibrational energy (Hartree): 0.137193
Internal energy at 0 K (Hartree): -417.995901
Internal energy at 298.15 K (Hartree): -417.987714
Enthalpy at 298.15 K (Hartree): -417.98677
Free energy at 298.15 K (Hartree): -418.028643
Heat capacity at 298.15 K (cal/mol K): 31.027
Atomization energy at 0 K (kcal/mol): -1682.216087056
Atomization energy at 298.15 K (kcal/mol): -1692.187832575
Atomization enthalpy at 298.15 K (kcal/mol): -1701.670748583
Atomization free energy at 298.15 K (kcal/mol): -1566.261836491