Molecule SMILES: CC1=CC2C(CO)N2C1
Rotational constants A, B, C (GHz): 2.69865, 1.24437, 1.0897
Dipole moment mu (Debye): 2.1511
Isotropic polarizability alpha (Bohr^3): 80.41
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1214.2468
Zero-point vibrational energy (Hartree): 0.17108
Internal energy at 0 K (Hartree): -403.123917
Internal energy at 298.15 K (Hartree): -403.11508
Enthalpy at 298.15 K (Hartree): -403.114135
Free energy at 298.15 K (Hartree): -403.157438
Heat capacity at 298.15 K (cal/mol K): 33.534
Atomization energy at 0 K (kcal/mol): -1910.8088306301
Atomization energy at 298.15 K (kcal/mol): -1923.0389810401
Atomization enthalpy at 298.15 K (kcal/mol): -1934.300257554
Atomization free energy at 298.15 K (kcal/mol): -1775.5950738371