Molecule SMILES: CCn1cn[nH]c1=O
Rotational constants A, B, C (GHz): 3.49134, 1.91324, 1.35975
Dipole moment mu (Debye): 2.7221
Isotropic polarizability alpha (Bohr^3): 62
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 895.8448
Zero-point vibrational energy (Hartree): 0.120653
Internal energy at 0 K (Hartree): -396.02759
Internal energy at 298.15 K (Hartree): -396.020037
Enthalpy at 298.15 K (Hartree): -396.019092
Free energy at 298.15 K (Hartree): -396.060428
Heat capacity at 298.15 K (cal/mol K): 26.841
Atomization energy at 0 K (kcal/mol): -1457.345099361
Atomization energy at 298.15 K (kcal/mol): -1465.93632508
Atomization enthalpy at 298.15 K (kcal/mol): -1474.233249078
Atomization free energy at 298.15 K (kcal/mol): -1356.955582032