Molecule SMILES: CC1C2CC3N1C3(C)C2
Rotational constants A, B, C (GHz): 2.98966, 1.53892, 1.41504
Dipole moment mu (Debye): 1.4577
Isotropic polarizability alpha (Bohr^3): 84.71
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0913
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 1063.6849
Zero-point vibrational energy (Hartree): 0.196754
Internal energy at 0 K (Hartree): -367.227189
Internal energy at 298.15 K (Hartree): -367.219325
Enthalpy at 298.15 K (Hartree): -367.218381
Free energy at 298.15 K (Hartree): -367.258877
Heat capacity at 298.15 K (cal/mol K): 32.449
Atomization energy at 0 K (kcal/mol): -2111.9461729271
Atomization energy at 298.15 K (kcal/mol): -2126.5646225911
Atomization enthalpy at 298.15 K (kcal/mol): -2139.012518624
Atomization free energy at 298.15 K (kcal/mol): -1962.467254037