Molecule SMILES: NC12CC(C1)OC2C#N
Rotational constants A, B, C (GHz): 2.66293, 1.66648, 1.28557
Dipole moment mu (Debye): 3.7339
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 999.87
Zero-point vibrational energy (Hartree): 0.137633
Internal energy at 0 K (Hartree): -417.989139
Internal energy at 298.15 K (Hartree): -417.981524
Enthalpy at 298.15 K (Hartree): -417.98058
Free energy at 298.15 K (Hartree): -418.021016
Heat capacity at 298.15 K (cal/mol K): 30.06
Atomization energy at 0 K (kcal/mol): -1677.9728711981
Atomization energy at 298.15 K (kcal/mol): -1688.303551865
Atomization enthalpy at 298.15 K (kcal/mol): -1697.786467873
Atomization free energy at 298.15 K (kcal/mol): -1561.475825348