Molecule SMILES: C1C2C3CC22N=COC132
Rotational constants A, B, C (GHz): 3.12895, 2.11919, 1.8226
Dipole moment mu (Debye): 1.4631
Isotropic polarizability alpha (Bohr^3): 71.55
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 805.8861
Zero-point vibrational energy (Hartree): 0.126555
Internal energy at 0 K (Hartree): -400.646716
Internal energy at 298.15 K (Hartree): -400.640859
Enthalpy at 298.15 K (Hartree): -400.639914
Free energy at 298.15 K (Hartree): -400.676515
Heat capacity at 298.15 K (cal/mol K): 25.015
Atomization energy at 0 K (kcal/mol): -1612.0461481491
Atomization energy at 298.15 K (kcal/mol): -1622.592064403
Atomization enthalpy at 298.15 K (kcal/mol): -1631.481356897
Atomization free energy at 298.15 K (kcal/mol): -1501.2387264021