Molecule SMILES: Cc1c(onc1O)C
Rotational constants A, B, C (GHz): 3.3029, 2.01283, 1.27036
Dipole moment mu (Debye): 2.1771
Isotropic polarizability alpha (Bohr^3): 64.09
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 923.7612
Zero-point vibrational energy (Hartree): 0.117841
Internal energy at 0 K (Hartree): -399.814702
Internal energy at 298.15 K (Hartree): -399.806563
Enthalpy at 298.15 K (Hartree): -399.805619
Free energy at 298.15 K (Hartree): -399.847798
Heat capacity at 298.15 K (cal/mol K): 28.672
Atomization energy at 0 K (kcal/mol): -1484.6310732081
Atomization energy at 298.15 K (kcal/mol): -1492.855206162
Atomization enthalpy at 298.15 K (kcal/mol): -1501.152757669
Atomization free energy at 298.15 K (kcal/mol): -1384.7636433671