Molecule SMILES: CCC1=COC(=N)O1
Rotational constants A, B, C (GHz): 4.85653, 1.42526, 1.17474
Dipole moment mu (Debye): 3.8555
Isotropic polarizability alpha (Bohr^3): 64.72
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 1013.5331
Zero-point vibrational energy (Hartree): 0.118934
Internal energy at 0 K (Hartree): -399.826266
Internal energy at 298.15 K (Hartree): -399.81885
Enthalpy at 298.15 K (Hartree): -399.817906
Free energy at 298.15 K (Hartree): -399.858323
Heat capacity at 298.15 K (cal/mol K): 27.123
Atomization energy at 0 K (kcal/mol): -1491.8875872841
Atomization energy at 298.15 K (kcal/mol): -1500.565409245
Atomization enthalpy at 298.15 K (kcal/mol): -1508.862960752
Atomization free energy at 298.15 K (kcal/mol): -1391.368175592