Molecule SMILES: N=C1OCC2C(C#C)C12
Rotational constants A, B, C (GHz): 2.44492, 1.60303, 1.42653
Dipole moment mu (Debye): 3.1486
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 990.214
Zero-point vibrational energy (Hartree): 0.125006
Internal energy at 0 K (Hartree): -400.720105
Internal energy at 298.15 K (Hartree): -400.712442
Enthalpy at 298.15 K (Hartree): -400.711498
Free energy at 298.15 K (Hartree): -400.752358
Heat capacity at 298.15 K (cal/mol K): 29.51
Atomization energy at 0 K (kcal/mol): -1658.09840615
Atomization energy at 298.15 K (kcal/mol): -1667.51104115
Atomization enthalpy at 298.15 K (kcal/mol): -1676.400961153
Atomization free energy at 298.15 K (kcal/mol): -1548.830891489