Molecule SMILES: CC(=NCCC#C)OC
Rotational constants A, B, C (GHz): 3.99215, 0.66128, 0.57543
Dipole moment mu (Debye): 1.2
Isotropic polarizability alpha (Bohr^3): 85.15
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 1893.6258
Zero-point vibrational energy (Hartree): 0.166984
Internal energy at 0 K (Hartree): -403.12325
Internal energy at 298.15 K (Hartree): -403.112206
Enthalpy at 298.15 K (Hartree): -403.111262
Free energy at 298.15 K (Hartree): -403.161485
Heat capacity at 298.15 K (cal/mol K): 38.005
Atomization energy at 0 K (kcal/mol): -1910.390282127
Atomization energy at 298.15 K (kcal/mol): -1921.2355201741
Atomization enthalpy at 298.15 K (kcal/mol): -1932.497424197
Atomization free energy at 298.15 K (kcal/mol): -1778.13460276