Molecule SMILES: CCn1cc(oc1=O)N
Rotational constants A, B, C (GHz): 2.85638, 1.26606, 0.93578
Dipole moment mu (Debye): 5.0244
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.1852
LUMO energy (Hartree): 0.0478
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1250.4819
Zero-point vibrational energy (Hartree): 0.136071
Internal energy at 0 K (Hartree): -455.199668
Internal energy at 298.15 K (Hartree): -455.190637
Enthalpy at 298.15 K (Hartree): -455.189693
Free energy at 298.15 K (Hartree): -455.234055
Heat capacity at 298.15 K (cal/mol K): 32.69
Atomization energy at 0 K (kcal/mol): -1673.405860696
Atomization energy at 298.15 K (kcal/mol): -1682.84736111
Atomization enthalpy at 298.15 K (kcal/mol): -1692.330277118
Atomization free energy at 298.15 K (kcal/mol): -1558.227838764