Molecule SMILES: CC1CC(=O)COC1=N
Rotational constants A, B, C (GHz): 2.76807, 1.38715, 0.97784
Dipole moment mu (Debye): 0.6903
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1186.6107
Zero-point vibrational energy (Hartree): 0.147549
Internal energy at 0 K (Hartree): -439.124244
Internal energy at 298.15 K (Hartree): -439.115716
Enthalpy at 298.15 K (Hartree): -439.114772
Free energy at 298.15 K (Hartree): -439.15781
Heat capacity at 298.15 K (cal/mol K): 31.85
Atomization energy at 0 K (kcal/mol): -1774.680793224
Atomization energy at 298.15 K (kcal/mol): -1785.3271109181
Atomization enthalpy at 298.15 K (kcal/mol): -1795.4030229311
Atomization free energy at 298.15 K (kcal/mol): -1652.610212436