Molecule SMILES: Cc1c(n[nH]c1CO)C
Rotational constants A, B, C (GHz): 3.08396, 1.18206, 0.87635
Dipole moment mu (Debye): 3.4587
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1328.8534
Zero-point vibrational energy (Hartree): 0.159017
Internal energy at 0 K (Hartree): -419.237592
Internal energy at 298.15 K (Hartree): -419.227738
Enthalpy at 298.15 K (Hartree): -419.226794
Free energy at 298.15 K (Hartree): -419.272738
Heat capacity at 298.15 K (cal/mol K): 34.841
Atomization energy at 0 K (kcal/mol): -1833.536744861
Atomization energy at 298.15 K (kcal/mol): -1844.239538365
Atomization enthalpy at 298.15 K (kcal/mol): -1854.908446383
Atomization free energy at 298.15 K (kcal/mol): -1705.72006416