Molecule SMILES: CCc1c(cno1)CO
Rotational constants A, B, C (GHz): 2.29267, 1.29257, 0.89232
Dipole moment mu (Debye): 4.2432
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 1314.9203
Zero-point vibrational energy (Hartree): 0.147045
Internal energy at 0 K (Hartree): -439.081482
Internal energy at 298.15 K (Hartree): -439.072252
Enthalpy at 298.15 K (Hartree): -439.071308
Free energy at 298.15 K (Hartree): -439.117035
Heat capacity at 298.15 K (cal/mol K): 32.518
Atomization energy at 0 K (kcal/mol): -1747.8472533661
Atomization energy at 298.15 K (kcal/mol): -1758.053059742
Atomization enthalpy at 298.15 K (kcal/mol): -1768.128971755
Atomization free energy at 298.15 K (kcal/mol): -1627.023532961