Molecule SMILES: CC1CC2(CN2)C(C)=C1
Rotational constants A, B, C (GHz): 2.63179, 1.34191, 0.99589
Dipole moment mu (Debye): 1.369
Isotropic polarizability alpha (Bohr^3): 89.74
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1282.7749
Zero-point vibrational energy (Hartree): 0.194528
Internal energy at 0 K (Hartree): -367.213174
Internal energy at 298.15 K (Hartree): -367.204003
Enthalpy at 298.15 K (Hartree): -367.203059
Free energy at 298.15 K (Hartree): -367.246846
Heat capacity at 298.15 K (cal/mol K): 35.424
Atomization energy at 0 K (kcal/mol): -2103.151634292
Atomization energy at 298.15 K (kcal/mol): -2116.9499296931
Atomization enthalpy at 298.15 K (kcal/mol): -2129.397825726
Atomization free energy at 298.15 K (kcal/mol): -1954.9176932581