Molecule SMILES: OCC1C2C3CC(C3)N12
Rotational constants A, B, C (GHz): 3.28867, 1.45122, 1.31128
Dipole moment mu (Debye): 0.9051
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 1044.5434
Zero-point vibrational energy (Hartree): 0.173656
Internal energy at 0 K (Hartree): -403.068814
Internal energy at 298.15 K (Hartree): -403.061308
Enthalpy at 298.15 K (Hartree): -403.060364
Free energy at 298.15 K (Hartree): -403.100727
Heat capacity at 298.15 K (cal/mol K): 30.409
Atomization energy at 0 K (kcal/mol): -1876.231202203
Atomization energy at 298.15 K (kcal/mol): -1889.2965670921
Atomization enthalpy at 298.15 K (kcal/mol): -1900.558471115
Atomization free energy at 298.15 K (kcal/mol): -1740.0084109381