Molecule SMILES: CC(CO)C1=COC=N1
Rotational constants A, B, C (GHz): 3.77547, 0.97979, 0.83023
Dipole moment mu (Debye): 1.2609
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1362.0275
Zero-point vibrational energy (Hartree): 0.148081
Internal energy at 0 K (Hartree): -439.114037
Internal energy at 298.15 K (Hartree): -439.105272
Enthalpy at 298.15 K (Hartree): -439.104327
Free energy at 298.15 K (Hartree): -439.148122
Heat capacity at 298.15 K (cal/mol K): 31.961
Atomization energy at 0 K (kcal/mol): -1768.2758088611
Atomization energy at 298.15 K (kcal/mol): -1778.773406922
Atomization enthalpy at 298.15 K (kcal/mol): -1788.848691426
Atomization free energy at 298.15 K (kcal/mol): -1646.530905244