Molecule SMILES: CC#CC1C2C=CCN12
Rotational constants A, B, C (GHz): 3.15748, 1.13397, 1.0467
Dipole moment mu (Debye): 1.875
Isotropic polarizability alpha (Bohr^3): 85.83
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1243.993
Zero-point vibrational energy (Hartree): 0.147615
Internal energy at 0 K (Hartree): -364.766432
Internal energy at 298.15 K (Hartree): -364.757896
Enthalpy at 298.15 K (Hartree): -364.756952
Free energy at 298.15 K (Hartree): -364.80099
Heat capacity at 298.15 K (cal/mol K): 31.311
Atomization energy at 0 K (kcal/mol): -1823.5022484421
Atomization energy at 298.15 K (kcal/mol): -1834.1448010821
Atomization enthalpy at 298.15 K (kcal/mol): -1844.220713095
Atomization free energy at 298.15 K (kcal/mol): -1702.5662039261