Molecule SMILES: CCC#CC(C)C(N)=O
Rotational constants A, B, C (GHz): 3.1038, 0.75091, 0.66069
Dipole moment mu (Debye): 3.9002
Isotropic polarizability alpha (Bohr^3): 85.31
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1764.1194
Zero-point vibrational energy (Hartree): 0.168761
Internal energy at 0 K (Hartree): -403.170886
Internal energy at 298.15 K (Hartree): -403.159838
Enthalpy at 298.15 K (Hartree): -403.158894
Free energy at 298.15 K (Hartree): -403.209178
Heat capacity at 298.15 K (cal/mol K): 38.496
Atomization energy at 0 K (kcal/mol): -1940.2823008511
Atomization energy at 298.15 K (kcal/mol): -1951.1250288621
Atomization enthalpy at 298.15 K (kcal/mol): -1962.386932885
Atomization free energy at 298.15 K (kcal/mol): -1808.0623894971