Molecule SMILES: CC1(CO)CC2NC12
Rotational constants A, B, C (GHz): 3.93902, 1.5722, 1.42363
Dipole moment mu (Debye): 2.8064
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 947.9184
Zero-point vibrational energy (Hartree): 0.165207
Internal energy at 0 K (Hartree): -365.010551
Internal energy at 298.15 K (Hartree): -365.002383
Enthalpy at 298.15 K (Hartree): -365.001439
Free energy at 298.15 K (Hartree): -365.04261
Heat capacity at 298.15 K (cal/mol K): 31.361
Atomization energy at 0 K (kcal/mol): -1743.5186962841
Atomization energy at 298.15 K (kcal/mol): -1755.279469962
Atomization enthalpy at 298.15 K (kcal/mol): -1765.949005489
Atomization free energy at 298.15 K (kcal/mol): -1616.514639738