Molecule SMILES: CCc1c(onn1)NC
Rotational constants A, B, C (GHz): 2.32336, 1.3454, 0.91565
Dipole moment mu (Debye): 5.1954
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2025
Electronic spatial extent r2 (Bohr^2): 1302.8887
Zero-point vibrational energy (Hartree): 0.146153
Internal energy at 0 K (Hartree): -435.252677
Internal energy at 298.15 K (Hartree): -435.242989
Enthalpy at 298.15 K (Hartree): -435.242045
Free energy at 298.15 K (Hartree): -435.288625
Heat capacity at 298.15 K (cal/mol K): 33.797
Atomization energy at 0 K (kcal/mol): -1694.398546782
Atomization energy at 298.15 K (kcal/mol): -1704.3163265271
Atomization enthalpy at 298.15 K (kcal/mol): -1714.3922385401
Atomization free energy at 298.15 K (kcal/mol): -1573.4625022661