Molecule SMILES: N=C1OC2CC(C#C)C12
Rotational constants A, B, C (GHz): 2.45568, 1.70354, 1.19733
Dipole moment mu (Debye): 2.7415
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1034.7187
Zero-point vibrational energy (Hartree): 0.124085
Internal energy at 0 K (Hartree): -400.693869
Internal energy at 298.15 K (Hartree): -400.686137
Enthalpy at 298.15 K (Hartree): -400.685192
Free energy at 298.15 K (Hartree): -400.726414
Heat capacity at 298.15 K (cal/mol K): 29.694
Atomization energy at 0 K (kcal/mol): -1641.635080026
Atomization energy at 298.15 K (kcal/mol): -1651.004416905
Atomization enthalpy at 298.15 K (kcal/mol): -1659.893709399
Atomization free energy at 298.15 K (kcal/mol): -1532.550797993