Molecule SMILES: C1C=CC#CCOC=N1
Rotational constants A, B, C (GHz): 2.72023, 1.77179, 1.18614
Dipole moment mu (Debye): 0.9587
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 1010.0533
Zero-point vibrational energy (Hartree): 0.125524
Internal energy at 0 K (Hartree): -400.698836
Internal energy at 298.15 K (Hartree): -400.691272
Enthalpy at 298.15 K (Hartree): -400.690327
Free energy at 298.15 K (Hartree): -400.73056
Heat capacity at 298.15 K (cal/mol K): 29.097
Atomization energy at 0 K (kcal/mol): -1644.751917229
Atomization energy at 298.15 K (kcal/mol): -1654.2266756201
Atomization enthalpy at 298.15 K (kcal/mol): -1663.115968114
Atomization free energy at 298.15 K (kcal/mol): -1535.1524503071