Molecule SMILES: O=C1OC(C#C)C2NC12
Rotational constants A, B, C (GHz): 3.3404, 1.384, 1.11183
Dipole moment mu (Debye): 5.0655
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 1050.1695
Zero-point vibrational energy (Hartree): 0.100948
Internal energy at 0 K (Hartree): -436.652042
Internal energy at 298.15 K (Hartree): -436.644652
Enthalpy at 298.15 K (Hartree): -436.643708
Free energy at 298.15 K (Hartree): -436.684136
Heat capacity at 298.15 K (cal/mol K): 27.97
Atomization energy at 0 K (kcal/mol): -1479.0550282341
Atomization energy at 298.15 K (kcal/mol): -1486.8612401941
Atomization enthalpy at 298.15 K (kcal/mol): -1494.565168187
Atomization free energy at 298.15 K (kcal/mol): -1382.802677742