Molecule SMILES: CC12NC1CC21COC1
Rotational constants A, B, C (GHz): 2.7761, 1.46473, 1.26052
Dipole moment mu (Debye): 2.8436
Isotropic polarizability alpha (Bohr^3): 78.51
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 1086.0496
Zero-point vibrational energy (Hartree): 0.171012
Internal energy at 0 K (Hartree): -403.082112
Internal energy at 298.15 K (Hartree): -403.07373
Enthalpy at 298.15 K (Hartree): -403.072786
Free energy at 298.15 K (Hartree): -403.11523
Heat capacity at 298.15 K (cal/mol K): 32.114
Atomization energy at 0 K (kcal/mol): -1884.575816885
Atomization energy at 298.15 K (kcal/mol): -1897.0914838901
Atomization enthalpy at 298.15 K (kcal/mol): -1908.353387913
Atomization free energy at 298.15 K (kcal/mol): -1749.109173965