Molecule SMILES: CC#CC12CN3C1CC23
Rotational constants A, B, C (GHz): 4.15671, 0.98947, 0.88798
Dipole moment mu (Debye): 2.3039
Isotropic polarizability alpha (Bohr^3): 87.24
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1362.5271
Zero-point vibrational energy (Hartree): 0.147295
Internal energy at 0 K (Hartree): -364.691602
Internal energy at 298.15 K (Hartree): -364.683328
Enthalpy at 298.15 K (Hartree): -364.682384
Free energy at 298.15 K (Hartree): -364.727195
Heat capacity at 298.15 K (cal/mol K): 30.584
Atomization energy at 0 K (kcal/mol): -1776.545749972
Atomization energy at 298.15 K (kcal/mol): -1787.3527099701
Atomization enthalpy at 298.15 K (kcal/mol): -1797.428621983
Atomization free energy at 298.15 K (kcal/mol): -1656.2591772711