Molecule SMILES: CN1CC23OC4C2C1C34
Rotational constants A, B, C (GHz): 4.23032, 1.55694, 1.39379
Dipole moment mu (Debye): 1.8434
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 954.8535
Zero-point vibrational energy (Hartree): 0.148524
Internal energy at 0 K (Hartree): -401.812007
Internal energy at 298.15 K (Hartree): -401.80528
Enthalpy at 298.15 K (Hartree): -401.804335
Free energy at 298.15 K (Hartree): -401.84278
Heat capacity at 298.15 K (cal/mol K): 27.997
Atomization energy at 0 K (kcal/mol): -1715.425118354
Atomization energy at 298.15 K (kcal/mol): -1727.202207266
Atomization enthalpy at 298.15 K (kcal/mol): -1737.27749177
Atomization free energy at 298.15 K (kcal/mol): -1591.857928601