Molecule SMILES: CC(CC#C)OC(N)=O
Rotational constants A, B, C (GHz): 2.18401, 1.14929, 0.86592
Dipole moment mu (Debye): 2.0104
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): 0.0502
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 1372.6976
Zero-point vibrational energy (Hartree): 0.144831
Internal energy at 0 K (Hartree): -439.104987
Internal energy at 298.15 K (Hartree): -439.094769
Enthalpy at 298.15 K (Hartree): -439.093825
Free energy at 298.15 K (Hartree): -439.140929
Heat capacity at 298.15 K (cal/mol K): 36.723
Atomization energy at 0 K (kcal/mol): -1762.5968524111
Atomization energy at 298.15 K (kcal/mol): -1772.182679895
Atomization enthalpy at 298.15 K (kcal/mol): -1782.258591908
Atomization free energy at 298.15 K (kcal/mol): -1642.0172330071