Molecule SMILES: N=C1OC(C#C)C11CC1
Rotational constants A, B, C (GHz): 2.4901, 1.50643, 1.09354
Dipole moment mu (Debye): 2.5407
Isotropic polarizability alpha (Bohr^3): 77.43
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1112.2031
Zero-point vibrational energy (Hartree): 0.123011
Internal energy at 0 K (Hartree): -400.695022
Internal energy at 298.15 K (Hartree): -400.686766
Enthalpy at 298.15 K (Hartree): -400.685822
Free energy at 298.15 K (Hartree): -400.727986
Heat capacity at 298.15 K (cal/mol K): 31.177
Atomization energy at 0 K (kcal/mol): -1642.358597903
Atomization energy at 298.15 K (kcal/mol): -1651.399120066
Atomization enthalpy at 298.15 K (kcal/mol): -1660.289040069
Atomization free energy at 298.15 K (kcal/mol): -1533.537242141