Molecule SMILES: Cc1c(ccoc1=O)N
Rotational constants A, B, C (GHz): 2.32147, 1.86255, 1.04065
Dipole moment mu (Debye): 6.0093
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.21
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.18
Electronic spatial extent r2 (Bohr^2): 1090.2328
Zero-point vibrational energy (Hartree): 0.124782
Internal energy at 0 K (Hartree): -437.959584
Internal energy at 298.15 K (Hartree): -437.951303
Enthalpy at 298.15 K (Hartree): -437.950358
Free energy at 298.15 K (Hartree): -437.992212
Heat capacity at 298.15 K (cal/mol K): 31.461
Atomization energy at 0 K (kcal/mol): -1671.6977811981
Atomization energy at 298.15 K (kcal/mol): -1680.7219881271
Atomization enthalpy at 298.15 K (kcal/mol): -1689.611280621
Atomization free energy at 298.15 K (kcal/mol): -1562.40955874