Molecule SMILES: C1CC2C3C4C2C(C1)N34
Rotational constants A, B, C (GHz): 3.02433, 1.97263, 1.60926
Dipole moment mu (Debye): 1.6726
Isotropic polarizability alpha (Bohr^3): 80.01
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0871
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 909.2048
Zero-point vibrational energy (Hartree): 0.175461
Internal energy at 0 K (Hartree): -365.968021
Internal energy at 298.15 K (Hartree): -365.961708
Enthalpy at 298.15 K (Hartree): -365.960764
Free energy at 298.15 K (Hartree): -365.998254
Heat capacity at 298.15 K (cal/mol K): 27.488
Atomization energy at 0 K (kcal/mol): -1949.6585403291
Atomization energy at 298.15 K (kcal/mol): -1963.4731509641
Atomization enthalpy at 298.15 K (kcal/mol): -1974.735054987
Atomization free energy at 298.15 K (kcal/mol): -1812.637557616