Molecule SMILES: N=C1OCOC1CC#C
Rotational constants A, B, C (GHz): 3.292, 1.1399, 0.90707
Dipole moment mu (Debye): 1.7209
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1244.3592
Zero-point vibrational energy (Hartree): 0.123615
Internal energy at 0 K (Hartree): -437.860558
Internal energy at 298.15 K (Hartree): -437.852037
Enthalpy at 298.15 K (Hartree): -437.851093
Free energy at 298.15 K (Hartree): -437.894558
Heat capacity at 298.15 K (cal/mol K): 30.697
Atomization energy at 0 K (kcal/mol): -1609.5580749641
Atomization energy at 298.15 K (kcal/mol): -1618.431679733
Atomization enthalpy at 298.15 K (kcal/mol): -1627.321599736
Atomization free energy at 298.15 K (kcal/mol): -1501.130794854