Molecule SMILES: N=C1OC(CC#C)C=C1
Rotational constants A, B, C (GHz): 3.64263, 1.06892, 0.86602
Dipole moment mu (Debye): 3.1636
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1291.6403
Zero-point vibrational energy (Hartree): 0.123889
Internal energy at 0 K (Hartree): -400.737785
Internal energy at 298.15 K (Hartree): -400.729609
Enthalpy at 298.15 K (Hartree): -400.728665
Free energy at 298.15 K (Hartree): -400.77107
Heat capacity at 298.15 K (cal/mol K): 30.635
Atomization energy at 0 K (kcal/mol): -1669.19276527
Atomization energy at 298.15 K (kcal/mol): -1678.283488153
Atomization enthalpy at 298.15 K (kcal/mol): -1687.173408156
Atomization free energy at 298.15 K (kcal/mol): -1560.572839897