Molecule SMILES: CC1C2C3C(N3C)C12C
Rotational constants A, B, C (GHz): 2.4456, 1.46506, 1.15559
Dipole moment mu (Debye): 1.3892
Isotropic polarizability alpha (Bohr^3): 88.03
HOMO energy (Hartree): -0.194
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1204.3797
Zero-point vibrational energy (Hartree): 0.192277
Internal energy at 0 K (Hartree): -367.12239
Internal energy at 298.15 K (Hartree): -367.113064
Enthalpy at 298.15 K (Hartree): -367.11212
Free energy at 298.15 K (Hartree): -367.155694
Heat capacity at 298.15 K (cal/mol K): 36.267
Atomization energy at 0 K (kcal/mol): -2046.183857236
Atomization energy at 298.15 K (kcal/mol): -2059.8848887421
Atomization enthalpy at 298.15 K (kcal/mol): -2072.332784775
Atomization free energy at 298.15 K (kcal/mol): -1897.71899289