Molecule SMILES: Cc1c(ccn1C)CO
Rotational constants A, B, C (GHz): 2.88117, 1.26996, 0.92935
Dipole moment mu (Debye): 1.4526
Isotropic polarizability alpha (Bohr^3): 84.26
HOMO energy (Hartree): -0.1881
LUMO energy (Hartree): 0.0439
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1287.8068
Zero-point vibrational energy (Hartree): 0.170436
Internal energy at 0 K (Hartree): -403.182397
Internal energy at 298.15 K (Hartree): -403.172502
Enthalpy at 298.15 K (Hartree): -403.171558
Free energy at 298.15 K (Hartree): -403.217553
Heat capacity at 298.15 K (cal/mol K): 35.5
Atomization energy at 0 K (kcal/mol): -1947.50555695
Atomization energy at 298.15 K (kcal/mol): -1959.0718028381
Atomization enthalpy at 298.15 K (kcal/mol): -1970.333706861
Atomization free energy at 298.15 K (kcal/mol): -1813.317777372