Molecule SMILES: Cc1c(oc(n1)N)C
Rotational constants A, B, C (GHz): 3.45027, 1.84381, 1.22131
Dipole moment mu (Debye): 1.6848
Isotropic polarizability alpha (Bohr^3): 68.94
HOMO energy (Hartree): -0.1935
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 978.8623
Zero-point vibrational energy (Hartree): 0.1307
Internal energy at 0 K (Hartree): -379.97672
Internal energy at 298.15 K (Hartree): -379.968525
Enthalpy at 298.15 K (Hartree): -379.96758
Free energy at 298.15 K (Hartree): -380.008978
Heat capacity at 298.15 K (cal/mol K): 29.895
Atomization energy at 0 K (kcal/mol): -1574.027887875
Atomization energy at 298.15 K (kcal/mol): -1583.105433069
Atomization enthalpy at 298.15 K (kcal/mol): -1591.995353072
Atomization free energy at 298.15 K (kcal/mol): -1466.8970413591