Molecule SMILES: CC1N2C3CC(C)=C1C23
Rotational constants A, B, C (GHz): 2.2923, 2.09617, 1.38621
Dipole moment mu (Debye): 1.378
Isotropic polarizability alpha (Bohr^3): 86.62
HOMO energy (Hartree): -0.1953
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.1656
Electronic spatial extent r2 (Bohr^2): 1005.9216
Zero-point vibrational energy (Hartree): 0.170472
Internal energy at 0 K (Hartree): -365.901212
Internal energy at 298.15 K (Hartree): -365.893218
Enthalpy at 298.15 K (Hartree): -365.892274
Free energy at 298.15 K (Hartree): -365.933032
Heat capacity at 298.15 K (cal/mol K): 32.278
Atomization energy at 0 K (kcal/mol): -1907.735291548
Atomization energy at 298.15 K (kcal/mol): -1920.495059554
Atomization enthalpy at 298.15 K (kcal/mol): -1931.756963577
Atomization free energy at 298.15 K (kcal/mol): -1771.710165618