Molecule SMILES: CC(C)c1nc(no1)O
Rotational constants A, B, C (GHz): 4.09708, 0.97907, 0.9554
Dipole moment mu (Debye): 3.3832
Isotropic polarizability alpha (Bohr^3): 70.27
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1298.8453
Zero-point vibrational energy (Hartree): 0.135608
Internal energy at 0 K (Hartree): -455.164485
Internal energy at 298.15 K (Hartree): -455.155719
Enthalpy at 298.15 K (Hartree): -455.154774
Free energy at 298.15 K (Hartree): -455.198819
Heat capacity at 298.15 K (cal/mol K): 31.808
Atomization energy at 0 K (kcal/mol): -1651.3282115491
Atomization energy at 298.15 K (kcal/mol): -1660.936001848
Atomization enthalpy at 298.15 K (kcal/mol): -1670.418290347
Atomization free energy at 298.15 K (kcal/mol): -1536.1169316401