Molecule SMILES: NC1C2CCOC12C#N
Rotational constants A, B, C (GHz): 2.48567, 1.53794, 1.23636
Dipole moment mu (Debye): 4.0364
Isotropic polarizability alpha (Bohr^3): 74
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1056.7881
Zero-point vibrational energy (Hartree): 0.137775
Internal energy at 0 K (Hartree): -417.997354
Internal energy at 298.15 K (Hartree): -417.989309
Enthalpy at 298.15 K (Hartree): -417.988365
Free energy at 298.15 K (Hartree): -418.029873
Heat capacity at 298.15 K (cal/mol K): 30.546
Atomization energy at 0 K (kcal/mol): -1683.127857633
Atomization energy at 298.15 K (kcal/mol): -1693.18870943
Atomization enthalpy at 298.15 K (kcal/mol): -1702.671625438
Atomization free energy at 298.15 K (kcal/mol): -1567.033672561