Molecule SMILES: N#CC12CC3CC1C2C3
Rotational constants A, B, C (GHz): 3.68583, 1.36618, 1.34854
Dipole moment mu (Debye): 4.716
Isotropic polarizability alpha (Bohr^3): 79.91
HOMO energy (Hartree): -0.2714
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1013.0321
Zero-point vibrational energy (Hartree): 0.151863
Internal energy at 0 K (Hartree): -364.850243
Internal energy at 298.15 K (Hartree): -364.843602
Enthalpy at 298.15 K (Hartree): -364.842658
Free energy at 298.15 K (Hartree): -364.881118
Heat capacity at 298.15 K (cal/mol K): 27.563
Atomization energy at 0 K (kcal/mol): -1876.094405241
Atomization energy at 298.15 K (kcal/mol): -1887.926087436
Atomization enthalpy at 298.15 K (kcal/mol): -1898.001999449
Atomization free energy at 298.15 K (kcal/mol): -1752.847245078