Molecule SMILES: O=C1NC2(CC2O1)C#C
Rotational constants A, B, C (GHz): 3.77533, 1.27368, 1.07977
Dipole moment mu (Debye): 4.4736
Isotropic polarizability alpha (Bohr^3): 68.76
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1075.1992
Zero-point vibrational energy (Hartree): 0.100433
Internal energy at 0 K (Hartree): -436.678372
Internal energy at 298.15 K (Hartree): -436.670808
Enthalpy at 298.15 K (Hartree): -436.669864
Free energy at 298.15 K (Hartree): -436.710416
Heat capacity at 298.15 K (cal/mol K): 29.077
Atomization energy at 0 K (kcal/mol): -1495.5773402041
Atomization energy at 298.15 K (kcal/mol): -1503.2743655981
Atomization enthalpy at 298.15 K (kcal/mol): -1510.978293591
Atomization free energy at 298.15 K (kcal/mol): -1399.2936142621