Molecule SMILES: CCc1c[nH]c(c1O)N
Rotational constants A, B, C (GHz): 2.91325, 1.22482, 0.92867
Dipole moment mu (Debye): 0.6
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.1795
LUMO energy (Hartree): 0.0555
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1289.7508
Zero-point vibrational energy (Hartree): 0.159219
Internal energy at 0 K (Hartree): -419.238299
Internal energy at 298.15 K (Hartree): -419.228245
Enthalpy at 298.15 K (Hartree): -419.227301
Free energy at 298.15 K (Hartree): -419.273593
Heat capacity at 298.15 K (cal/mol K): 36.282
Atomization energy at 0 K (kcal/mol): -1833.980393724
Atomization energy at 298.15 K (kcal/mol): -1844.5576854281
Atomization enthalpy at 298.15 K (kcal/mol): -1855.2265934461
Atomization free energy at 298.15 K (kcal/mol): -1706.256584355