Molecule SMILES: CC#CC1OCOC1=N
Rotational constants A, B, C (GHz): 2.83797, 1.0697, 0.89933
Dipole moment mu (Debye): 2.2858
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1335.6536
Zero-point vibrational energy (Hartree): 0.123735
Internal energy at 0 K (Hartree): -437.866712
Internal energy at 298.15 K (Hartree): -437.857762
Enthalpy at 298.15 K (Hartree): -437.856818
Free energy at 298.15 K (Hartree): -437.902808
Heat capacity at 298.15 K (cal/mol K): 30.715
Atomization energy at 0 K (kcal/mol): -1613.4197653501
Atomization energy at 298.15 K (kcal/mol): -1622.024168758
Atomization enthalpy at 298.15 K (kcal/mol): -1630.914088761
Atomization free energy at 298.15 K (kcal/mol): -1506.307744104