Molecule SMILES: N=C1OCC=C1
Rotational constants A, B, C (GHz): 8.14926, 3.83837, 2.65279
Dipole moment mu (Debye): 3.3473
Isotropic polarizability alpha (Bohr^3): 50.58
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 472.0954
Zero-point vibrational energy (Hartree): 0.086685
Internal energy at 0 K (Hartree): -285.311823
Internal energy at 298.15 K (Hartree): -285.307013
Enthalpy at 298.15 K (Hartree): -285.306068
Free energy at 298.15 K (Hartree): -285.339869
Heat capacity at 298.15 K (cal/mol K): 17.709
Atomization energy at 0 K (kcal/mol): -1113.78454937
Atomization energy at 298.15 K (kcal/mol): -1120.5428213
Atomization enthalpy at 298.15 K (kcal/mol): -1126.469016296
Atomization free energy at 298.15 K (kcal/mol): -1042.629421333