Molecule SMILES: CCc1c(oc(=O)[nH]1)N
Rotational constants A, B, C (GHz): 2.43455, 1.33071, 0.91088
Dipole moment mu (Debye): 4.2606
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1268.5053
Zero-point vibrational energy (Hartree): 0.136232
Internal energy at 0 K (Hartree): -455.207592
Internal energy at 298.15 K (Hartree): -455.198517
Enthalpy at 298.15 K (Hartree): -455.197573
Free energy at 298.15 K (Hartree): -455.241657
Heat capacity at 298.15 K (cal/mol K): 33.021
Atomization energy at 0 K (kcal/mol): -1678.378242012
Atomization energy at 298.15 K (kcal/mol): -1687.79213203
Atomization enthalpy at 298.15 K (kcal/mol): -1697.275048038
Atomization free energy at 298.15 K (kcal/mol): -1562.998162182