Molecule SMILES: CCOC12CC1NC2=O
Rotational constants A, B, C (GHz): 3.07041, 1.14594, 0.93648
Dipole moment mu (Debye): 3.2169
Isotropic polarizability alpha (Bohr^3): 73.63
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 1290.1957
Zero-point vibrational energy (Hartree): 0.146464
Internal energy at 0 K (Hartree): -439.06583
Internal energy at 298.15 K (Hartree): -439.057012
Enthalpy at 298.15 K (Hartree): -439.056068
Free energy at 298.15 K (Hartree): -439.100079
Heat capacity at 298.15 K (cal/mol K): 32.321
Atomization energy at 0 K (kcal/mol): -1738.0254824981
Atomization energy at 298.15 K (kcal/mol): -1748.489822582
Atomization enthalpy at 298.15 K (kcal/mol): -1758.565734595
Atomization free energy at 298.15 K (kcal/mol): -1616.383490357