Molecule SMILES: CC#CC(C)OC(N)=O
Rotational constants A, B, C (GHz): 3.3185, 0.75505, 0.67231
Dipole moment mu (Debye): 2.5928
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0388
HOMO-LUMO gap (Hartree): 0.288
Electronic spatial extent r2 (Bohr^2): 1710.9633
Zero-point vibrational energy (Hartree): 0.144757
Internal energy at 0 K (Hartree): -439.112067
Internal energy at 298.15 K (Hartree): -439.101249
Enthalpy at 298.15 K (Hartree): -439.100305
Free energy at 298.15 K (Hartree): -439.150431
Heat capacity at 298.15 K (cal/mol K): 36.891
Atomization energy at 0 K (kcal/mol): -1767.0396161311
Atomization energy at 298.15 K (kcal/mol): -1776.248938215
Atomization enthalpy at 298.15 K (kcal/mol): -1786.324850228
Atomization free energy at 298.15 K (kcal/mol): -1647.9798235251