Molecule SMILES: CCc1c(cco1)NC
Rotational constants A, B, C (GHz): 2.32045, 1.30374, 0.89711
Dipole moment mu (Debye): 1.4953
Isotropic polarizability alpha (Bohr^3): 84.11
HOMO energy (Hartree): -0.178
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1355.2756
Zero-point vibrational energy (Hartree): 0.17092
Internal energy at 0 K (Hartree): -403.172848
Internal energy at 298.15 K (Hartree): -403.163234
Enthalpy at 298.15 K (Hartree): -403.16229
Free energy at 298.15 K (Hartree): -403.208737
Heat capacity at 298.15 K (cal/mol K): 34.665
Atomization energy at 0 K (kcal/mol): -1941.513473509
Atomization energy at 298.15 K (kcal/mol): -1953.256049426
Atomization enthalpy at 298.15 K (kcal/mol): -1964.517953449
Atomization free energy at 298.15 K (kcal/mol): -1807.785658028