Molecule SMILES: C1OC11C=CCN2CC12
Rotational constants A, B, C (GHz): 2.99881, 1.60878, 1.24836
Dipole moment mu (Debye): 2.3551
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1028.1867
Zero-point vibrational energy (Hartree): 0.148958
Internal energy at 0 K (Hartree): -401.905009
Internal energy at 298.15 K (Hartree): -401.897713
Enthalpy at 298.15 K (Hartree): -401.896768
Free energy at 298.15 K (Hartree): -401.936704
Heat capacity at 298.15 K (cal/mol K): 29.236
Atomization energy at 0 K (kcal/mol): -1773.7847103721
Atomization energy at 298.15 K (kcal/mol): -1785.204746663
Atomization enthalpy at 298.15 K (kcal/mol): -1795.280031167
Atomization free energy at 298.15 K (kcal/mol): -1650.7960839171