Molecule SMILES: N=C1OC=CC(=C1)C#C
Rotational constants A, B, C (GHz): 3.71475, 1.20588, 0.91036
Dipole moment mu (Debye): 3.0965
Isotropic polarizability alpha (Bohr^3): 85.48
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): -0.0676
HOMO-LUMO gap (Hartree): 0.1499
Electronic spatial extent r2 (Bohr^2): 1192.2889
Zero-point vibrational energy (Hartree): 0.101194
Internal energy at 0 K (Hartree): -399.549529
Internal energy at 298.15 K (Hartree): -399.542002
Enthalpy at 298.15 K (Hartree): -399.541058
Free energy at 298.15 K (Hartree): -399.581615
Heat capacity at 298.15 K (cal/mol K): 28.838
Atomization energy at 0 K (kcal/mol): -1551.40305088
Atomization energy at 298.15 K (kcal/mol): -1559.123921616
Atomization enthalpy at 298.15 K (kcal/mol): -1566.827849609
Atomization free energy at 298.15 K (kcal/mol): -1455.401703988