Molecule SMILES: N=C1OCCC=C1C#C
Rotational constants A, B, C (GHz): 2.91898, 1.44295, 0.99641
Dipole moment mu (Debye): 3.5447
Isotropic polarizability alpha (Bohr^3): 83
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0469
HOMO-LUMO gap (Hartree): 0.1916
Electronic spatial extent r2 (Bohr^2): 1147.9961
Zero-point vibrational energy (Hartree): 0.124778
Internal energy at 0 K (Hartree): -400.738286
Internal energy at 298.15 K (Hartree): -400.730294
Enthalpy at 298.15 K (Hartree): -400.72935
Free energy at 298.15 K (Hartree): -400.770853
Heat capacity at 298.15 K (cal/mol K): 30.473
Atomization energy at 0 K (kcal/mol): -1669.507147279
Atomization energy at 298.15 K (kcal/mol): -1678.713331818
Atomization enthalpy at 298.15 K (kcal/mol): -1687.603251821
Atomization free energy at 298.15 K (kcal/mol): -1560.436670444