Molecule SMILES: NC1=C(OC=C1)C1CO1
Rotational constants A, B, C (GHz): 3.01904, 1.34536, 0.98995
Dipole moment mu (Debye): 2.0055
Isotropic polarizability alpha (Bohr^3): 74.15
HOMO energy (Hartree): -0.1962
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1163.163
Zero-point vibrational energy (Hartree): 0.124974
Internal energy at 0 K (Hartree): -437.879391
Internal energy at 298.15 K (Hartree): -437.871321
Enthalpy at 298.15 K (Hartree): -437.870377
Free energy at 298.15 K (Hartree): -437.912578
Heat capacity at 298.15 K (cal/mol K): 29.966
Atomization energy at 0 K (kcal/mol): -1621.375951961
Atomization energy at 298.15 K (kcal/mol): -1630.532563289
Atomization enthalpy at 298.15 K (kcal/mol): -1639.422483292
Atomization free energy at 298.15 K (kcal/mol): -1512.438507034