Molecule SMILES: CC1C2N3C2(C)CC13C
Rotational constants A, B, C (GHz): 2.48416, 1.57384, 1.2605
Dipole moment mu (Debye): 1.6307
Isotropic polarizability alpha (Bohr^3): 85.96
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 1140.2899
Zero-point vibrational energy (Hartree): 0.193421
Internal energy at 0 K (Hartree): -367.179761
Internal energy at 298.15 K (Hartree): -367.170715
Enthalpy at 298.15 K (Hartree): -367.169771
Free energy at 298.15 K (Hartree): -367.212684
Heat capacity at 298.15 K (cal/mol K): 35.466
Atomization energy at 0 K (kcal/mol): -2082.184676075
Atomization energy at 298.15 K (kcal/mol): -2096.061410101
Atomization enthalpy at 298.15 K (kcal/mol): -2108.509306134
Atomization free energy at 298.15 K (kcal/mol): -1933.4807308