Molecule SMILES: CC1=CC(=N)ON=C1O
Rotational constants A, B, C (GHz): 3.07015, 1.43029, 0.98161
Dipole moment mu (Debye): 3.2944
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0641
HOMO-LUMO gap (Hartree): 0.164
Electronic spatial extent r2 (Bohr^2): 1135.9709
Zero-point vibrational energy (Hartree): 0.112342
Internal energy at 0 K (Hartree): -453.942702
Internal energy at 298.15 K (Hartree): -453.93473
Enthalpy at 298.15 K (Hartree): -453.933786
Free energy at 298.15 K (Hartree): -453.975234
Heat capacity at 298.15 K (cal/mol K): 30.078
Atomization energy at 0 K (kcal/mol): -1512.500002916
Atomization energy at 298.15 K (kcal/mol): -1520.828929873
Atomization enthalpy at 298.15 K (kcal/mol): -1529.1258538711
Atomization free energy at 298.15 K (kcal/mol): -1409.5289135611