Molecule SMILES: CC1C2CC3CC1N23
Rotational constants A, B, C (GHz): 3.37644, 2.27584, 2.00634
Dipole moment mu (Debye): 1.7666
Isotropic polarizability alpha (Bohr^3): 73.12
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 790.8885
Zero-point vibrational energy (Hartree): 0.168058
Internal energy at 0 K (Hartree): -327.875544
Internal energy at 298.15 K (Hartree): -327.868954
Enthalpy at 298.15 K (Hartree): -327.86801
Free energy at 298.15 K (Hartree): -327.905878
Heat capacity at 298.15 K (cal/mol K): 26.83
Atomization energy at 0 K (kcal/mol): -1795.476441484
Atomization energy at 298.15 K (kcal/mol): -1808.228051873
Atomization enthalpy at 298.15 K (kcal/mol): -1818.8975874
Atomization free energy at 298.15 K (kcal/mol): -1667.645955585