Molecule SMILES: CC(C)(c1[nH]ccn1)O
Rotational constants A, B, C (GHz): 3.17084, 1.25415, 1.11367
Dipole moment mu (Debye): 2.3521
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1167.8014
Zero-point vibrational energy (Hartree): 0.159372
Internal energy at 0 K (Hartree): -419.257096
Internal energy at 298.15 K (Hartree): -419.24808
Enthalpy at 298.15 K (Hartree): -419.247136
Free energy at 298.15 K (Hartree): -419.290727
Heat capacity at 298.15 K (cal/mol K): 34.371
Atomization energy at 0 K (kcal/mol): -1845.775680397
Atomization energy at 298.15 K (kcal/mol): -1857.004326443
Atomization enthalpy at 298.15 K (kcal/mol): -1867.673234461
Atomization free energy at 298.15 K (kcal/mol): -1717.008323561