Molecule SMILES: N#CC12C3CC1C=CC23
Rotational constants A, B, C (GHz): 3.20726, 1.50196, 1.40606
Dipole moment mu (Debye): 4.3163
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 966.8251
Zero-point vibrational energy (Hartree): 0.12694
Internal energy at 0 K (Hartree): -363.601674
Internal energy at 298.15 K (Hartree): -363.595045
Enthalpy at 298.15 K (Hartree): -363.594101
Free energy at 298.15 K (Hartree): -363.632597
Heat capacity at 298.15 K (cal/mol K): 26.92
Atomization energy at 0 K (kcal/mol): -1720.457740534
Atomization energy at 298.15 K (kcal/mol): -1730.5198473491
Atomization enthalpy at 298.15 K (kcal/mol): -1739.409767352
Atomization free energy at 298.15 K (kcal/mol): -1610.611662575