Molecule SMILES: O=C1OCC2NC12C#C
Rotational constants A, B, C (GHz): 2.72977, 1.66353, 1.19321
Dipole moment mu (Debye): 5.0419
Isotropic polarizability alpha (Bohr^3): 68.83
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1001.4284
Zero-point vibrational energy (Hartree): 0.101039
Internal energy at 0 K (Hartree): -436.659041
Internal energy at 298.15 K (Hartree): -436.651573
Enthalpy at 298.15 K (Hartree): -436.650629
Free energy at 298.15 K (Hartree): -436.691016
Heat capacity at 298.15 K (cal/mol K): 28.287
Atomization energy at 0 K (kcal/mol): -1483.4469637251
Atomization energy at 298.15 K (kcal/mol): -1491.204229983
Atomization enthalpy at 298.15 K (kcal/mol): -1498.908157976
Atomization free energy at 298.15 K (kcal/mol): -1387.119939662