Molecule SMILES: CN1C2C3OCC2(C)C13
Rotational constants A, B, C (GHz): 2.87456, 1.71704, 1.25215
Dipole moment mu (Debye): 2.0733
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2062
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.2891
Electronic spatial extent r2 (Bohr^2): 1047.1666
Zero-point vibrational energy (Hartree): 0.170575
Internal energy at 0 K (Hartree): -403.070143
Internal energy at 298.15 K (Hartree): -403.061857
Enthalpy at 298.15 K (Hartree): -403.060912
Free energy at 298.15 K (Hartree): -403.103492
Heat capacity at 298.15 K (cal/mol K): 32.016
Atomization energy at 0 K (kcal/mol): -1877.065161664
Atomization energy at 298.15 K (kcal/mol): -1889.641069533
Atomization enthalpy at 298.15 K (kcal/mol): -1900.902346047
Atomization free energy at 298.15 K (kcal/mol): -1741.743473323