Molecule SMILES: N=C1OC2CC1(C2)C#C
Rotational constants A, B, C (GHz): 2.76078, 1.69365, 1.25136
Dipole moment mu (Debye): 3.0324
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1000.0017
Zero-point vibrational energy (Hartree): 0.125043
Internal energy at 0 K (Hartree): -400.704875
Internal energy at 298.15 K (Hartree): -400.697594
Enthalpy at 298.15 K (Hartree): -400.69665
Free energy at 298.15 K (Hartree): -400.736407
Heat capacity at 298.15 K (cal/mol K): 29.253
Atomization energy at 0 K (kcal/mol): -1648.54144408
Atomization energy at 298.15 K (kcal/mol): -1658.193787518
Atomization enthalpy at 298.15 K (kcal/mol): -1667.083707521
Atomization free energy at 298.15 K (kcal/mol): -1538.82149543