Molecule SMILES: N=C1OC(C#C)C1C#C
Rotational constants A, B, C (GHz): 2.14616, 1.63684, 1.05136
Dipole moment mu (Debye): 2.3244
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1109.1053
Zero-point vibrational energy (Hartree): 0.098321
Internal energy at 0 K (Hartree): -399.466776
Internal energy at 298.15 K (Hartree): -399.458285
Enthalpy at 298.15 K (Hartree): -399.457341
Free energy at 298.15 K (Hartree): -399.500251
Heat capacity at 298.15 K (cal/mol K): 31.243
Atomization energy at 0 K (kcal/mol): -1499.474798603
Atomization energy at 298.15 K (kcal/mol): -1506.590750663
Atomization enthalpy at 298.15 K (kcal/mol): -1514.294678656
Atomization free energy at 298.15 K (kcal/mol): -1404.345061712