Molecule SMILES: CC1=C(C)C2CC3C1N23
Rotational constants A, B, C (GHz): 2.60073, 1.76913, 1.26567
Dipole moment mu (Debye): 1.8955
Isotropic polarizability alpha (Bohr^3): 84.22
HOMO energy (Hartree): -0.2017
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1065.8778
Zero-point vibrational energy (Hartree): 0.171812
Internal energy at 0 K (Hartree): -365.987153
Internal energy at 298.15 K (Hartree): -365.979055
Enthalpy at 298.15 K (Hartree): -365.978111
Free energy at 298.15 K (Hartree): -366.019431
Heat capacity at 298.15 K (cal/mol K): 31.724
Atomization energy at 0 K (kcal/mol): -1961.664042517
Atomization energy at 298.15 K (kcal/mol): -1974.3585495871
Atomization enthalpy at 298.15 K (kcal/mol): -1985.62045361
Atomization free energy at 298.15 K (kcal/mol): -1825.9263157091