Molecule SMILES: N=C1OCC1C#C
Rotational constants A, B, C (GHz): 4.81246, 2.25586, 1.67221
Dipole moment mu (Debye): 2.3399
Isotropic polarizability alpha (Bohr^3): 57.31
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 713.9527
Zero-point vibrational energy (Hartree): 0.089623
Internal energy at 0 K (Hartree): -323.333263
Internal energy at 298.15 K (Hartree): -323.326811
Enthalpy at 298.15 K (Hartree): -323.325867
Free energy at 298.15 K (Hartree): -323.363743
Heat capacity at 298.15 K (cal/mol K): 23.328
Atomization energy at 0 K (kcal/mol): -1223.390291382
Atomization energy at 298.15 K (kcal/mol): -1230.007373787
Atomization enthalpy at 298.15 K (kcal/mol): -1236.526564788
Atomization free energy at 298.15 K (kcal/mol): -1144.635401846