Molecule SMILES: CC1=C(C)C2(CN2)CC1
Rotational constants A, B, C (GHz): 2.59534, 1.44512, 1.02772
Dipole moment mu (Debye): 1.791
Isotropic polarizability alpha (Bohr^3): 90.89
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1241.1147
Zero-point vibrational energy (Hartree): 0.194335
Internal energy at 0 K (Hartree): -367.217764
Internal energy at 298.15 K (Hartree): -367.208395
Enthalpy at 298.15 K (Hartree): -367.207451
Free energy at 298.15 K (Hartree): -367.251695
Heat capacity at 298.15 K (cal/mol K): 35.679
Atomization energy at 0 K (kcal/mol): -2106.031900602
Atomization energy at 298.15 K (kcal/mol): -2119.7059492211
Atomization enthalpy at 298.15 K (kcal/mol): -2132.153845254
Atomization free energy at 298.15 K (kcal/mol): -1957.9604843991