Molecule SMILES: N=C1COC(CC#C)O1
Rotational constants A, B, C (GHz): 3.35644, 1.10086, 0.89275
Dipole moment mu (Debye): 1.6048
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1269.9724
Zero-point vibrational energy (Hartree): 0.123303
Internal energy at 0 K (Hartree): -437.864128
Internal energy at 298.15 K (Hartree): -437.855607
Enthalpy at 298.15 K (Hartree): -437.854663
Free energy at 298.15 K (Hartree): -437.898396
Heat capacity at 298.15 K (cal/mol K): 30.77
Atomization energy at 0 K (kcal/mol): -1611.798282094
Atomization energy at 298.15 K (kcal/mol): -1620.671886863
Atomization enthalpy at 298.15 K (kcal/mol): -1629.561806866
Atomization free energy at 298.15 K (kcal/mol): -1503.539174396