Molecule SMILES: CC1=C(C#C)C(=N)OC1
Rotational constants A, B, C (GHz): 2.07684, 1.80793, 0.97831
Dipole moment mu (Debye): 3.7873
Isotropic polarizability alpha (Bohr^3): 84.09
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.1925
Electronic spatial extent r2 (Bohr^2): 1162.5481
Zero-point vibrational energy (Hartree): 0.123252
Internal energy at 0 K (Hartree): -400.752195
Internal energy at 298.15 K (Hartree): -400.743595
Enthalpy at 298.15 K (Hartree): -400.742651
Free energy at 298.15 K (Hartree): -400.785395
Heat capacity at 298.15 K (cal/mol K): 31.778
Atomization energy at 0 K (kcal/mol): -1678.23516996
Atomization energy at 298.15 K (kcal/mol): -1687.0598290271
Atomization enthalpy at 298.15 K (kcal/mol): -1695.94974903
Atomization free energy at 298.15 K (kcal/mol): -1569.5619063221