Molecule SMILES: CC(C)C#CCOC=N
Rotational constants A, B, C (GHz): 3.17715, 0.65582, 0.57091
Dipole moment mu (Debye): 3.8386
Isotropic polarizability alpha (Bohr^3): 86.96
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1972.4416
Zero-point vibrational energy (Hartree): 0.168313
Internal energy at 0 K (Hartree): -403.120758
Internal energy at 298.15 K (Hartree): -403.109843
Enthalpy at 298.15 K (Hartree): -403.108899
Free energy at 298.15 K (Hartree): -403.160599
Heat capacity at 298.15 K (cal/mol K): 37.195
Atomization energy at 0 K (kcal/mol): -1908.8265296991
Atomization energy at 298.15 K (kcal/mol): -1919.7527164071
Atomization enthalpy at 298.15 K (kcal/mol): -1931.01462043
Atomization free energy at 298.15 K (kcal/mol): -1777.5786297861