Molecule SMILES: COC12CN3C(CC13)C2
Rotational constants A, B, C (GHz): 3.46998, 1.42369, 1.35897
Dipole moment mu (Debye): 1.7691
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 1042.8034
Zero-point vibrational energy (Hartree): 0.172768
Internal energy at 0 K (Hartree): -403.08431
Internal energy at 298.15 K (Hartree): -403.076824
Enthalpy at 298.15 K (Hartree): -403.075879
Free energy at 298.15 K (Hartree): -403.116267
Heat capacity at 298.15 K (cal/mol K): 30.083
Atomization energy at 0 K (kcal/mol): -1885.955081667
Atomization energy at 298.15 K (kcal/mol): -1899.032996736
Atomization enthalpy at 298.15 K (kcal/mol): -1910.29427325
Atomization free energy at 298.15 K (kcal/mol): -1749.7599007981