Molecule SMILES: CC(C)(c1ccn[nH]1)O
Rotational constants A, B, C (GHz): 3.19639, 1.20598, 1.07657
Dipole moment mu (Debye): 2.01
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1189.6322
Zero-point vibrational energy (Hartree): 0.159409
Internal energy at 0 K (Hartree): -419.234105
Internal energy at 298.15 K (Hartree): -419.225057
Enthalpy at 298.15 K (Hartree): -419.224112
Free energy at 298.15 K (Hartree): -419.267905
Heat capacity at 298.15 K (cal/mol K): 34.374
Atomization energy at 0 K (kcal/mol): -1831.3486209781
Atomization energy at 298.15 K (kcal/mol): -1842.557186736
Atomization enthalpy at 298.15 K (kcal/mol): -1853.225467245
Atomization free energy at 298.15 K (kcal/mol): -1702.687313163