Molecule SMILES: N#CCC12CN1CC2
Rotational constants A, B, C (GHz): 5.09077, 1.32626, 1.23055
Dipole moment mu (Debye): 2.9805
Isotropic polarizability alpha (Bohr^3): 68.34
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 993.9773
Zero-point vibrational energy (Hartree): 0.131523
Internal energy at 0 K (Hartree): -342.754213
Internal energy at 298.15 K (Hartree): -342.746941
Enthalpy at 298.15 K (Hartree): -342.745997
Free energy at 298.15 K (Hartree): -342.786283
Heat capacity at 298.15 K (cal/mol K): 26.975
Atomization energy at 0 K (kcal/mol): -1571.078595575
Atomization energy at 298.15 K (kcal/mol): -1580.735959085
Atomization enthalpy at 298.15 K (kcal/mol): -1589.626506597
Atomization free energy at 298.15 K (kcal/mol): -1464.0858010391