Molecule SMILES: CCC(=NO)C(C)C#C
Rotational constants A, B, C (GHz): 2.12874, 1.13302, 0.92366
Dipole moment mu (Debye): 0.4539
Isotropic polarizability alpha (Bohr^3): 84.13
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1386.6245
Zero-point vibrational energy (Hartree): 0.16721
Internal energy at 0 K (Hartree): -403.081598
Internal energy at 298.15 K (Hartree): -403.070856
Enthalpy at 298.15 K (Hartree): -403.069912
Free energy at 298.15 K (Hartree): -403.117685
Heat capacity at 298.15 K (cal/mol K): 38.974
Atomization energy at 0 K (kcal/mol): -1884.253277259
Atomization energy at 298.15 K (kcal/mol): -1895.288023024
Atomization enthalpy at 298.15 K (kcal/mol): -1906.549927047
Atomization free energy at 298.15 K (kcal/mol): -1750.64970856