Molecule SMILES: CN1C2C=CC(C)(C)C12
Rotational constants A, B, C (GHz): 2.51337, 1.57849, 1.3648
Dipole moment mu (Debye): 1.2122
Isotropic polarizability alpha (Bohr^3): 86.96
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1091.6044
Zero-point vibrational energy (Hartree): 0.193812
Internal energy at 0 K (Hartree): -367.192561
Internal energy at 298.15 K (Hartree): -367.183614
Enthalpy at 298.15 K (Hartree): -367.18267
Free energy at 298.15 K (Hartree): -367.225195
Heat capacity at 298.15 K (cal/mol K): 35.682
Atomization energy at 0 K (kcal/mol): -2090.216791275
Atomization energy at 298.15 K (kcal/mol): -2104.155648692
Atomization enthalpy at 298.15 K (kcal/mol): -2116.603544725
Atomization free energy at 298.15 K (kcal/mol): -1941.331495899