Molecule SMILES: CC1N2C3CC3C12C#C
Rotational constants A, B, C (GHz): 2.72262, 1.51858, 1.18807
Dipole moment mu (Debye): 1.6627
Isotropic polarizability alpha (Bohr^3): 83.69
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1092.7362
Zero-point vibrational energy (Hartree): 0.146073
Internal energy at 0 K (Hartree): -364.680173
Internal energy at 298.15 K (Hartree): -364.671829
Enthalpy at 298.15 K (Hartree): -364.670885
Free energy at 298.15 K (Hartree): -364.712731
Heat capacity at 298.15 K (cal/mol K): 32.847
Atomization energy at 0 K (kcal/mol): -1769.373949611
Atomization energy at 298.15 K (kcal/mol): -1780.1369839791
Atomization enthalpy at 298.15 K (kcal/mol): -1790.212895992
Atomization free energy at 298.15 K (kcal/mol): -1647.182887095