Molecule SMILES: c1c(oc(n1)N)C2CC2
Rotational constants A, B, C (GHz): 3.97553, 1.11396, 0.93543
Dipole moment mu (Debye): 2.0689
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.1929
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1251.788
Zero-point vibrational energy (Hartree): 0.137862
Internal energy at 0 K (Hartree): -418.033653
Internal energy at 298.15 K (Hartree): -418.02568
Enthalpy at 298.15 K (Hartree): -418.024736
Free energy at 298.15 K (Hartree): -418.066516
Heat capacity at 298.15 K (cal/mol K): 30.357
Atomization energy at 0 K (kcal/mol): -1705.905806824
Atomization energy at 298.15 K (kcal/mol): -1716.011839269
Atomization enthalpy at 298.15 K (kcal/mol): -1725.494755277
Atomization free energy at 298.15 K (kcal/mol): -1590.027484848