Molecule SMILES: CCC1OC(=N)C=C1
Rotational constants A, B, C (GHz): 4.15226, 1.51002, 1.18298
Dipole moment mu (Debye): 4.1113
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1029.2401
Zero-point vibrational energy (Hartree): 0.142993
Internal energy at 0 K (Hartree): -363.892007
Internal energy at 298.15 K (Hartree): -363.884426
Enthalpy at 298.15 K (Hartree): -363.883482
Free energy at 298.15 K (Hartree): -363.924082
Heat capacity at 298.15 K (cal/mol K): 28.334
Atomization energy at 0 K (kcal/mol): -1669.473889302
Atomization energy at 298.15 K (kcal/mol): -1679.825905275
Atomization enthalpy at 298.15 K (kcal/mol): -1689.309448792
Atomization free energy at 298.15 K (kcal/mol): -1555.850834672