Molecule SMILES: CN=C1OC(C#C)C1C
Rotational constants A, B, C (GHz): 2.9928, 1.11092, 0.9306
Dipole moment mu (Debye): 1.8994
Isotropic polarizability alpha (Bohr^3): 81.98
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1313.2063
Zero-point vibrational energy (Hartree): 0.145056
Internal energy at 0 K (Hartree): -401.911245
Internal energy at 298.15 K (Hartree): -401.901506
Enthalpy at 298.15 K (Hartree): -401.900562
Free energy at 298.15 K (Hartree): -401.946375
Heat capacity at 298.15 K (cal/mol K): 34.535
Atomization energy at 0 K (kcal/mol): -1777.697856496
Atomization energy at 298.15 K (kcal/mol): -1787.5848883
Atomization enthalpy at 298.15 K (kcal/mol): -1797.660800313
Atomization free energy at 298.15 K (kcal/mol): -1656.864723456