Molecule SMILES: CC1CC23CC=CC12N3
Rotational constants A, B, C (GHz): 2.73833, 1.68865, 1.45317
Dipole moment mu (Debye): 1.5628
Isotropic polarizability alpha (Bohr^3): 82.83
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1008.8534
Zero-point vibrational energy (Hartree): 0.172721
Internal energy at 0 K (Hartree): -365.96934
Internal energy at 298.15 K (Hartree): -365.961784
Enthalpy at 298.15 K (Hartree): -365.96084
Free energy at 298.15 K (Hartree): -366.000866
Heat capacity at 298.15 K (cal/mol K): 31.089
Atomization energy at 0 K (kcal/mol): -1950.4862247
Atomization energy at 298.15 K (kcal/mol): -1963.5208416481
Atomization enthalpy at 298.15 K (kcal/mol): -1974.782745671
Atomization free energy at 298.15 K (kcal/mol): -1814.276611124