Molecule SMILES: NC12CCOC1C2C#N
Rotational constants A, B, C (GHz): 2.27181, 1.66968, 1.31931
Dipole moment mu (Debye): 4.7306
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1022.5793
Zero-point vibrational energy (Hartree): 0.137599
Internal energy at 0 K (Hartree): -418.001629
Internal energy at 298.15 K (Hartree): -417.993539
Enthalpy at 298.15 K (Hartree): -417.992595
Free energy at 298.15 K (Hartree): -418.034184
Heat capacity at 298.15 K (cal/mol K): 30.73
Atomization energy at 0 K (kcal/mol): -1685.810458608
Atomization energy at 298.15 K (kcal/mol): -1695.8430725
Atomization enthalpy at 298.15 K (kcal/mol): -1705.325988508
Atomization free energy at 298.15 K (kcal/mol): -1569.73886386