Molecule SMILES: C#CC12CC=CC1N2
Rotational constants A, B, C (GHz): 4.62504, 1.7262, 1.47818
Dipole moment mu (Debye): 2.031
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 857.5268
Zero-point vibrational energy (Hartree): 0.119538
Internal energy at 0 K (Hartree): -325.473324
Internal energy at 298.15 K (Hartree): -325.466587
Enthalpy at 298.15 K (Hartree): -325.465643
Free energy at 298.15 K (Hartree): -325.50389
Heat capacity at 298.15 K (cal/mol K): 26.771
Atomization energy at 0 K (kcal/mol): -1543.765011332
Atomization energy at 298.15 K (kcal/mol): -1552.8701669221
Atomization enthalpy at 298.15 K (kcal/mol): -1561.167718429
Atomization free energy at 298.15 K (kcal/mol): -1442.8220310651