Molecule SMILES: CN=c1oc(no1)O
Rotational constants A, B, C (GHz): 7.24141, 1.36251, 1.15497
Dipole moment mu (Debye): 1.9909
Isotropic polarizability alpha (Bohr^3): 54.96
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 963.2961
Zero-point vibrational energy (Hartree): 0.082919
Internal energy at 0 K (Hartree): -451.776592
Internal energy at 298.15 K (Hartree): -451.769301
Enthalpy at 298.15 K (Hartree): -451.768356
Free energy at 298.15 K (Hartree): -451.80901
Heat capacity at 298.15 K (cal/mol K): 25.158
Atomization energy at 0 K (kcal/mol): -1175.779301025
Atomization energy at 298.15 K (kcal/mol): -1181.868648361
Atomization enthalpy at 298.15 K (kcal/mol): -1188.386584344
Atomization free energy at 298.15 K (kcal/mol): -1094.978732149