Molecule SMILES: CC1C2C3CC1(C)N23
Rotational constants A, B, C (GHz): 2.70764, 2.51126, 1.85684
Dipole moment mu (Debye): 1.7116
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 831.8127
Zero-point vibrational energy (Hartree): 0.166017
Internal energy at 0 K (Hartree): -327.881976
Internal energy at 298.15 K (Hartree): -327.874565
Enthalpy at 298.15 K (Hartree): -327.873621
Free energy at 298.15 K (Hartree): -327.91307
Heat capacity at 298.15 K (cal/mol K): 29.234
Atomization energy at 0 K (kcal/mol): -1799.5125793721
Atomization energy at 298.15 K (kcal/mol): -1811.7490048721
Atomization enthalpy at 298.15 K (kcal/mol): -1822.418540399
Atomization free energy at 298.15 K (kcal/mol): -1672.1590003131