Molecule SMILES: C#CC1N=CNC11CC1
Rotational constants A, B, C (GHz): 2.30543, 1.81216, 1.15293
Dipole moment mu (Debye): 2.9766
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 1061.9023
Zero-point vibrational energy (Hartree): 0.136113
Internal energy at 0 K (Hartree): -380.823764
Internal energy at 298.15 K (Hartree): -380.815725
Enthalpy at 298.15 K (Hartree): -380.81478
Free energy at 298.15 K (Hartree): -380.856463
Heat capacity at 298.15 K (cal/mol K): 31.288
Atomization energy at 0 K (kcal/mol): -1710.874423086
Atomization energy at 298.15 K (kcal/mol): -1720.939667446
Atomization enthalpy at 298.15 K (kcal/mol): -1730.421955945
Atomization free energy at 298.15 K (kcal/mol): -1595.149213306