Molecule SMILES: O=C1NCC2OC12C#C
Rotational constants A, B, C (GHz): 2.71924, 1.66353, 1.18268
Dipole moment mu (Debye): 4.0587
Isotropic polarizability alpha (Bohr^3): 68.97
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 1007.9507
Zero-point vibrational energy (Hartree): 0.10051
Internal energy at 0 K (Hartree): -436.664578
Internal energy at 298.15 K (Hartree): -436.656904
Enthalpy at 298.15 K (Hartree): -436.65596
Free energy at 298.15 K (Hartree): -436.696735
Heat capacity at 298.15 K (cal/mol K): 28.982
Atomization energy at 0 K (kcal/mol): -1486.921481058
Atomization energy at 298.15 K (kcal/mol): -1494.5494804621
Atomization enthalpy at 298.15 K (kcal/mol): -1502.253408455
Atomization free energy at 298.15 K (kcal/mol): -1390.708663633