Molecule SMILES: CCC(C)OC(=N)C#C
Rotational constants A, B, C (GHz): 2.47463, 1.00164, 0.82643
Dipole moment mu (Debye): 0.8124
Isotropic polarizability alpha (Bohr^3): 84.67
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1484.3599
Zero-point vibrational energy (Hartree): 0.167807
Internal energy at 0 K (Hartree): -403.131162
Internal energy at 298.15 K (Hartree): -403.120666
Enthalpy at 298.15 K (Hartree): -403.119722
Free energy at 298.15 K (Hartree): -403.167096
Heat capacity at 298.15 K (cal/mol K): 37.854
Atomization energy at 0 K (kcal/mol): -1915.3551333351
Atomization energy at 298.15 K (kcal/mol): -1926.5442463141
Atomization enthalpy at 298.15 K (kcal/mol): -1937.806150337
Atomization free energy at 298.15 K (kcal/mol): -1781.6555557591