Molecule SMILES: C#CC1C2CC2C2NC12
Rotational constants A, B, C (GHz): 2.87948, 1.59699, 1.28841
Dipole moment mu (Debye): 2.0267
Isotropic polarizability alpha (Bohr^3): 80.04
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.2942
Electronic spatial extent r2 (Bohr^2): 1021.6059
Zero-point vibrational energy (Hartree): 0.149111
Internal energy at 0 K (Hartree): -364.740871
Internal energy at 298.15 K (Hartree): -364.733462
Enthalpy at 298.15 K (Hartree): -364.732518
Free energy at 298.15 K (Hartree): -364.772546
Heat capacity at 298.15 K (cal/mol K): 30.281
Atomization energy at 0 K (kcal/mol): -1807.4624908931
Atomization energy at 298.15 K (kcal/mol): -1818.8122461761
Atomization enthalpy at 298.15 K (kcal/mol): -1828.888158189
Atomization free energy at 298.15 K (kcal/mol): -1684.7173379301