Molecule SMILES: N=C1CC(O1)(C#C)C#C
Rotational constants A, B, C (GHz): 2.37452, 1.45285, 1.04809
Dipole moment mu (Debye): 2.4433
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1130.2399
Zero-point vibrational energy (Hartree): 0.097713
Internal energy at 0 K (Hartree): -399.467005
Internal energy at 298.15 K (Hartree): -399.458511
Enthalpy at 298.15 K (Hartree): -399.457567
Free energy at 298.15 K (Hartree): -399.500212
Heat capacity at 298.15 K (cal/mol K): 31.858
Atomization energy at 0 K (kcal/mol): -1499.618498164
Atomization energy at 298.15 K (kcal/mol): -1506.732567697
Atomization enthalpy at 298.15 K (kcal/mol): -1514.43649569
Atomization free energy at 298.15 K (kcal/mol): -1404.320588861