Molecule SMILES: CC(=NO)c1ccn[nH]1
Rotational constants A, B, C (GHz): 4.36501, 1.02871, 0.83686
Dipole moment mu (Debye): 2.2835
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.1891
Electronic spatial extent r2 (Bohr^2): 1302.0894
Zero-point vibrational energy (Hartree): 0.125136
Internal energy at 0 K (Hartree): -434.051636
Internal energy at 298.15 K (Hartree): -434.043141
Enthalpy at 298.15 K (Hartree): -434.042196
Free energy at 298.15 K (Hartree): -434.085502
Heat capacity at 298.15 K (cal/mol K): 30.841
Atomization energy at 0 K (kcal/mol): -1568.586129827
Atomization energy at 298.15 K (kcal/mol): -1577.475422321
Atomization enthalpy at 298.15 K (kcal/mol): -1586.364714815
Atomization free energy at 298.15 K (kcal/mol): -1459.714573345