Molecule SMILES: N=C1OC2CC2C1C#C
Rotational constants A, B, C (GHz): 2.47411, 1.74873, 1.16931
Dipole moment mu (Debye): 3.0037
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1037.5928
Zero-point vibrational energy (Hartree): 0.124293
Internal energy at 0 K (Hartree): -400.710798
Internal energy at 298.15 K (Hartree): -400.70308
Enthalpy at 298.15 K (Hartree): -400.702136
Free energy at 298.15 K (Hartree): -400.743294
Heat capacity at 298.15 K (cal/mol K): 29.87
Atomization energy at 0 K (kcal/mol): -1652.258179887
Atomization energy at 298.15 K (kcal/mol): -1661.636301892
Atomization enthalpy at 298.15 K (kcal/mol): -1670.526221895
Atomization free energy at 298.15 K (kcal/mol): -1543.143149913