Molecule SMILES: N=C1OCC1(C#C)C#C
Rotational constants A, B, C (GHz): 1.90123, 1.65757, 1.29516
Dipole moment mu (Debye): 2.1719
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1052.2316
Zero-point vibrational energy (Hartree): 0.098171
Internal energy at 0 K (Hartree): -399.461531
Internal energy at 298.15 K (Hartree): -399.452921
Enthalpy at 298.15 K (Hartree): -399.451977
Free energy at 298.15 K (Hartree): -399.494854
Heat capacity at 298.15 K (cal/mol K): 31.711
Atomization energy at 0 K (kcal/mol): -1496.183513898
Atomization energy at 298.15 K (kcal/mol): -1503.224792387
Atomization enthalpy at 298.15 K (kcal/mol): -1510.92872038
Atomization free energy at 298.15 K (kcal/mol): -1400.958395639