Molecule SMILES: CC1C(N1C)C1(C)CC1
Rotational constants A, B, C (GHz): 2.63526, 1.04935, 0.98192
Dipole moment mu (Debye): 1.0498
Isotropic polarizability alpha (Bohr^3): 90.93
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): 0.0917
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1417.2814
Zero-point vibrational energy (Hartree): 0.215451
Internal energy at 0 K (Hartree): -368.377623
Internal energy at 298.15 K (Hartree): -368.367226
Enthalpy at 298.15 K (Hartree): -368.366281
Free energy at 298.15 K (Hartree): -368.412801
Heat capacity at 298.15 K (cal/mol K): 39.214
Atomization energy at 0 K (kcal/mol): -2206.002241919
Atomization energy at 298.15 K (kcal/mol): -2220.8083167741
Atomization enthalpy at 298.15 K (kcal/mol): -2234.441577308
Atomization free energy at 298.15 K (kcal/mol): -2045.342367667