Molecule SMILES: CC1(CO)COC1=N
Rotational constants A, B, C (GHz): 2.77087, 1.93739, 1.58244
Dipole moment mu (Debye): 2.5733
Isotropic polarizability alpha (Bohr^3): 65.06
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 885.302
Zero-point vibrational energy (Hartree): 0.142009
Internal energy at 0 K (Hartree): -400.99821
Internal energy at 298.15 K (Hartree): -400.990115
Enthalpy at 298.15 K (Hartree): -400.989171
Free energy at 298.15 K (Hartree): -401.030465
Heat capacity at 298.15 K (cal/mol K): 29.968
Atomization energy at 0 K (kcal/mol): -1599.441374866
Atomization energy at 298.15 K (kcal/mol): -1609.470223704
Atomization enthalpy at 298.15 K (kcal/mol): -1618.953767221
Atomization free energy at 298.15 K (kcal/mol): -1485.675248184