Molecule SMILES: CC1CC(O1)=NCC#N
Rotational constants A, B, C (GHz): 3.89974, 0.82257, 0.76316
Dipole moment mu (Debye): 6.0614
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1512.5721
Zero-point vibrational energy (Hartree): 0.13523
Internal energy at 0 K (Hartree): -418.02095
Internal energy at 298.15 K (Hartree): -418.011972
Enthalpy at 298.15 K (Hartree): -418.011028
Free energy at 298.15 K (Hartree): -418.056612
Heat capacity at 298.15 K (cal/mol K): 31.684
Atomization energy at 0 K (kcal/mol): -1697.9345599971
Atomization energy at 298.15 K (kcal/mol): -1707.4099458971
Atomization enthalpy at 298.15 K (kcal/mol): -1716.8928619051
Atomization free energy at 298.15 K (kcal/mol): -1583.812635712