Molecule SMILES: CCC(O)C1=COC=N1
Rotational constants A, B, C (GHz): 4.04243, 0.93388, 0.8869
Dipole moment mu (Debye): 1.9913
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1365.8289
Zero-point vibrational energy (Hartree): 0.14793
Internal energy at 0 K (Hartree): -439.118201
Internal energy at 298.15 K (Hartree): -439.109429
Enthalpy at 298.15 K (Hartree): -439.108485
Free energy at 298.15 K (Hartree): -439.152453
Heat capacity at 298.15 K (cal/mol K): 31.898
Atomization energy at 0 K (kcal/mol): -1770.8887563371
Atomization energy at 298.15 K (kcal/mol): -1781.381961835
Atomization enthalpy at 298.15 K (kcal/mol): -1791.457873848
Atomization free energy at 298.15 K (kcal/mol): -1649.248646723