Molecule SMILES: N=C1OC2CC12CC#C
Rotational constants A, B, C (GHz): 3.65032, 1.16354, 0.97637
Dipole moment mu (Debye): 2.1742
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1186.5643
Zero-point vibrational energy (Hartree): 0.122887
Internal energy at 0 K (Hartree): -400.683348
Internal energy at 298.15 K (Hartree): -400.675107
Enthalpy at 298.15 K (Hartree): -400.674163
Free energy at 298.15 K (Hartree): -400.716627
Heat capacity at 298.15 K (cal/mol K): 31.044
Atomization energy at 0 K (kcal/mol): -1635.033057837
Atomization energy at 298.15 K (kcal/mol): -1644.082992635
Atomization enthalpy at 298.15 K (kcal/mol): -1652.972912638
Atomization free energy at 298.15 K (kcal/mol): -1526.40936741