Molecule SMILES: Cc1cc(oc1C=O)N
Rotational constants A, B, C (GHz): 2.25139, 1.49677, 0.90473
Dipole moment mu (Debye): 5.3814
Isotropic polarizability alpha (Bohr^3): 81.27
HOMO energy (Hartree): -0.2037
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.169
Electronic spatial extent r2 (Bohr^2): 1235.3282
Zero-point vibrational energy (Hartree): 0.123786
Internal energy at 0 K (Hartree): -437.938678
Internal energy at 298.15 K (Hartree): -437.929956
Enthalpy at 298.15 K (Hartree): -437.929012
Free energy at 298.15 K (Hartree): -437.972137
Heat capacity at 298.15 K (cal/mol K): 31.878
Atomization energy at 0 K (kcal/mol): -1658.579078044
Atomization energy at 298.15 K (kcal/mol): -1667.326553504
Atomization enthalpy at 298.15 K (kcal/mol): -1676.216473507
Atomization free energy at 298.15 K (kcal/mol): -1549.812315565