Molecule SMILES: Cc1c(cno1)C2CC2
Rotational constants A, B, C (GHz): 3.00177, 1.25587, 0.95792
Dipole moment mu (Debye): 3.4676
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1241.9289
Zero-point vibrational energy (Hartree): 0.147832
Internal energy at 0 K (Hartree): -401.940685
Internal energy at 298.15 K (Hartree): -401.932267
Enthalpy at 298.15 K (Hartree): -401.931323
Free energy at 298.15 K (Hartree): -401.974731
Heat capacity at 298.15 K (cal/mol K): 30.821
Atomization energy at 0 K (kcal/mol): -1796.171721456
Atomization energy at 298.15 K (kcal/mol): -1806.8876926491
Atomization enthalpy at 298.15 K (kcal/mol): -1816.963604662
Atomization free energy at 298.15 K (kcal/mol): -1674.6583686601