Molecule SMILES: CC1C=CC(C)N1C=O
Rotational constants A, B, C (GHz): 2.14837, 1.59037, 1.11869
Dipole moment mu (Debye): 3.8629
Isotropic polarizability alpha (Bohr^3): 81.8
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 1167.4518
Zero-point vibrational energy (Hartree): 0.170856
Internal energy at 0 K (Hartree): -403.194173
Internal energy at 298.15 K (Hartree): -403.185122
Enthalpy at 298.15 K (Hartree): -403.184178
Free energy at 298.15 K (Hartree): -403.227868
Heat capacity at 298.15 K (cal/mol K): 33.858
Atomization energy at 0 K (kcal/mol): -1954.895102934
Atomization energy at 298.15 K (kcal/mol): -1966.9909664181
Atomization enthalpy at 298.15 K (kcal/mol): -1978.252870441
Atomization free energy at 298.15 K (kcal/mol): -1819.7905327071