Molecule SMILES: N#CC12CC3C(C1)C3C2
Rotational constants A, B, C (GHz): 3.7965, 1.38307, 1.38302
Dipole moment mu (Debye): 4.408
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.2855
LUMO energy (Hartree): 0.0406
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 991.0788
Zero-point vibrational energy (Hartree): 0.151631
Internal energy at 0 K (Hartree): -364.846851
Internal energy at 298.15 K (Hartree): -364.840198
Enthalpy at 298.15 K (Hartree): -364.839254
Free energy at 298.15 K (Hartree): -364.877648
Heat capacity at 298.15 K (cal/mol K): 27.782
Atomization energy at 0 K (kcal/mol): -1873.965894713
Atomization energy at 298.15 K (kcal/mol): -1885.7900468
Atomization enthalpy at 298.15 K (kcal/mol): -1895.865958813
Atomization free energy at 298.15 K (kcal/mol): -1750.669788848