Molecule SMILES: CC1C2C3C4C1C4(C)N23
Rotational constants A, B, C (GHz): 3.33154, 1.57421, 1.38491
Dipole moment mu (Debye): 1.6731
Isotropic polarizability alpha (Bohr^3): 81.15
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 1027.0582
Zero-point vibrational energy (Hartree): 0.171896
Internal energy at 0 K (Hartree): -365.968345
Internal energy at 298.15 K (Hartree): -365.960679
Enthalpy at 298.15 K (Hartree): -365.959735
Free energy at 298.15 K (Hartree): -365.999985
Heat capacity at 298.15 K (cal/mol K): 31.052
Atomization energy at 0 K (kcal/mol): -1949.8618532451
Atomization energy at 298.15 K (kcal/mol): -1962.8274442031
Atomization enthalpy at 298.15 K (kcal/mol): -1974.089348226
Atomization free energy at 298.15 K (kcal/mol): -1813.7237756951