Molecule SMILES: N=COCC1(CC1)C#N
Rotational constants A, B, C (GHz): 2.67005, 1.12967, 0.90108
Dipole moment mu (Debye): 4.1878
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 1304.2513
Zero-point vibrational energy (Hartree): 0.135307
Internal energy at 0 K (Hartree): -418.001344
Internal energy at 298.15 K (Hartree): -417.992223
Enthalpy at 298.15 K (Hartree): -417.991279
Free energy at 298.15 K (Hartree): -418.036426
Heat capacity at 298.15 K (cal/mol K): 32.212
Atomization energy at 0 K (kcal/mol): -1685.6316185431
Atomization energy at 298.15 K (kcal/mol): -1695.017270656
Atomization enthalpy at 298.15 K (kcal/mol): -1704.500186664
Atomization free energy at 298.15 K (kcal/mol): -1571.145739038