Molecule SMILES: CC(C)Oc1ccno1
Rotational constants A, B, C (GHz): 4.2741, 0.99828, 0.89649
Dipole moment mu (Debye): 2.5607
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1336.7928
Zero-point vibrational energy (Hartree): 0.146611
Internal energy at 0 K (Hartree): -439.085585
Internal energy at 298.15 K (Hartree): -439.076802
Enthalpy at 298.15 K (Hartree): -439.075858
Free energy at 298.15 K (Hartree): -439.119759
Heat capacity at 298.15 K (cal/mol K): 32.153
Atomization energy at 0 K (kcal/mol): -1750.4219227931
Atomization energy at 298.15 K (kcal/mol): -1760.908225692
Atomization enthalpy at 298.15 K (kcal/mol): -1770.984137705
Atomization free energy at 298.15 K (kcal/mol): -1628.732867477