Molecule SMILES: O=C1OCC2(NC12)C#C
Rotational constants A, B, C (GHz): 4.05169, 1.19732, 1.08526
Dipole moment mu (Debye): 4.7906
Isotropic polarizability alpha (Bohr^3): 69.28
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 1084.8576
Zero-point vibrational energy (Hartree): 0.101077
Internal energy at 0 K (Hartree): -436.660104
Internal energy at 298.15 K (Hartree): -436.652648
Enthalpy at 298.15 K (Hartree): -436.651704
Free energy at 298.15 K (Hartree): -436.692109
Heat capacity at 298.15 K (cal/mol K): 28.279
Atomization energy at 0 K (kcal/mol): -1484.114005792
Atomization energy at 298.15 K (kcal/mol): -1491.878802158
Atomization enthalpy at 298.15 K (kcal/mol): -1499.582730151
Atomization free energy at 298.15 K (kcal/mol): -1387.805806999