Molecule SMILES: Cc1c(cno1)C(C)C
Rotational constants A, B, C (GHz): 2.49421, 1.24188, 1.01781
Dipole moment mu (Debye): 3.3912
Isotropic polarizability alpha (Bohr^3): 81.58
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0031
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1280.1813
Zero-point vibrational energy (Hartree): 0.169764
Internal energy at 0 K (Hartree): -403.164399
Internal energy at 298.15 K (Hartree): -403.154797
Enthalpy at 298.15 K (Hartree): -403.153853
Free energy at 298.15 K (Hartree): -403.199673
Heat capacity at 298.15 K (cal/mol K): 34.617
Atomization energy at 0 K (kcal/mol): -1936.2116499681
Atomization energy at 298.15 K (kcal/mol): -1947.9617559931
Atomization enthalpy at 298.15 K (kcal/mol): -1959.223660016
Atomization free energy at 298.15 K (kcal/mol): -1802.0979164521