Molecule SMILES: CN=c1[nH]cc(o1)C=O
Rotational constants A, B, C (GHz): 3.2522, 1.15118, 0.85472
Dipole moment mu (Debye): 4.7734
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.2113
LUMO energy (Hartree): -0.0559
HOMO-LUMO gap (Hartree): 0.1553
Electronic spatial extent r2 (Bohr^2): 1284.3399
Zero-point vibrational energy (Hartree): 0.111867
Internal energy at 0 K (Hartree): -453.974738
Internal energy at 298.15 K (Hartree): -453.966052
Enthalpy at 298.15 K (Hartree): -453.965108
Free energy at 298.15 K (Hartree): -454.010682
Heat capacity at 298.15 K (cal/mol K): 30
Atomization energy at 0 K (kcal/mol): -1532.60288124
Atomization energy at 298.15 K (kcal/mol): -1540.483766771
Atomization enthalpy at 298.15 K (kcal/mol): -1548.780690769
Atomization free energy at 298.15 K (kcal/mol): -1431.772852593