Molecule SMILES: Cn1cnc(c1OC)O
Rotational constants A, B, C (GHz): 2.11432, 1.84634, 1.02043
Dipole moment mu (Debye): 2.4444
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.1807
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1142.178
Zero-point vibrational energy (Hartree): 0.135624
Internal energy at 0 K (Hartree): -455.164235
Internal energy at 298.15 K (Hartree): -455.154844
Enthalpy at 298.15 K (Hartree): -455.1539
Free energy at 298.15 K (Hartree): -455.199031
Heat capacity at 298.15 K (cal/mol K): 32.801
Atomization energy at 0 K (kcal/mol): -1651.1713342991
Atomization energy at 298.15 K (kcal/mol): -1660.3869314731
Atomization enthalpy at 298.15 K (kcal/mol): -1669.8698474811
Atomization free energy at 298.15 K (kcal/mol): -1536.2499635481