Molecule SMILES: OC1(C#C)C2OC(=N)C12
Rotational constants A, B, C (GHz): 4.21547, 1.14773, 1.1093
Dipole moment mu (Debye): 2.4207
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 1093.6884
Zero-point vibrational energy (Hartree): 0.098481
Internal energy at 0 K (Hartree): -436.604309
Internal energy at 298.15 K (Hartree): -436.596387
Enthalpy at 298.15 K (Hartree): -436.595442
Free energy at 298.15 K (Hartree): -436.636556
Heat capacity at 298.15 K (cal/mol K): 30.49
Atomization energy at 0 K (kcal/mol): -1449.1021411371
Atomization energy at 298.15 K (kcal/mol): -1456.5745183091
Atomization enthalpy at 298.15 K (kcal/mol): -1464.277818793
Atomization free energy at 298.15 K (kcal/mol): -1352.945799522