Molecule SMILES: CC1=CC2(C)CN2C1=O
Rotational constants A, B, C (GHz): 2.89667, 1.48471, 1.12704
Dipole moment mu (Debye): 4.181
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0453
HOMO-LUMO gap (Hartree): 0.2008
Electronic spatial extent r2 (Bohr^2): 1123.5141
Zero-point vibrational energy (Hartree): 0.146934
Internal energy at 0 K (Hartree): -401.975458
Internal energy at 298.15 K (Hartree): -401.966894
Enthalpy at 298.15 K (Hartree): -401.96595
Free energy at 298.15 K (Hartree): -402.008472
Heat capacity at 298.15 K (cal/mol K): 32.16
Atomization energy at 0 K (kcal/mol): -1817.9920919131
Atomization energy at 298.15 K (kcal/mol): -1828.6164467921
Atomization enthalpy at 298.15 K (kcal/mol): -1838.692358805
Atomization free energy at 298.15 K (kcal/mol): -1695.8311498291