Molecule SMILES: CC12CC3C1N2C3C#C
Rotational constants A, B, C (GHz): 4.44082, 1.1968, 1.07826
Dipole moment mu (Debye): 1.8996
Isotropic polarizability alpha (Bohr^3): 82.67
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1154.6136
Zero-point vibrational energy (Hartree): 0.146775
Internal energy at 0 K (Hartree): -364.713435
Internal energy at 298.15 K (Hartree): -364.705457
Enthalpy at 298.15 K (Hartree): -364.704513
Free energy at 298.15 K (Hartree): -364.745565
Heat capacity at 298.15 K (cal/mol K): 31.531
Atomization energy at 0 K (kcal/mol): -1790.246153969
Atomization energy at 298.15 K (kcal/mol): -1801.2388566311
Atomization enthalpy at 298.15 K (kcal/mol): -1811.314768644
Atomization free energy at 298.15 K (kcal/mol): -1667.7865176011