Molecule SMILES: CC1NC11C=CCC1C
Rotational constants A, B, C (GHz): 2.38059, 1.4605, 1.10826
Dipole moment mu (Debye): 1.6469
Isotropic polarizability alpha (Bohr^3): 88.33
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1214.8217
Zero-point vibrational energy (Hartree): 0.194762
Internal energy at 0 K (Hartree): -367.209219
Internal energy at 298.15 K (Hartree): -367.200229
Enthalpy at 298.15 K (Hartree): -367.199285
Free energy at 298.15 K (Hartree): -367.242574
Heat capacity at 298.15 K (cal/mol K): 35.137
Atomization energy at 0 K (kcal/mol): -2100.669836197
Atomization energy at 298.15 K (kcal/mol): -2114.581710727
Atomization enthalpy at 298.15 K (kcal/mol): -2127.02960676
Atomization free energy at 298.15 K (kcal/mol): -1952.23697481