Molecule SMILES: CC(O)CC1=NC=CN1
Rotational constants A, B, C (GHz): 4.34746, 0.96647, 0.82068
Dipole moment mu (Debye): 3.4311
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2088
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 1401.4953
Zero-point vibrational energy (Hartree): 0.160673
Internal energy at 0 K (Hartree): -419.255947
Internal energy at 298.15 K (Hartree): -419.247253
Enthalpy at 298.15 K (Hartree): -419.246309
Free energy at 298.15 K (Hartree): -419.28953
Heat capacity at 298.15 K (cal/mol K): 32.875
Atomization energy at 0 K (kcal/mol): -1845.054672556
Atomization energy at 298.15 K (kcal/mol): -1856.4853765
Atomization enthalpy at 298.15 K (kcal/mol): -1867.154284518
Atomization free energy at 298.15 K (kcal/mol): -1716.2571952881