Molecule SMILES: C1CC=CCN=COC1
Rotational constants A, B, C (GHz): 2.10629, 1.8809, 1.1252
Dipole moment mu (Debye): 2.4995
Isotropic polarizability alpha (Bohr^3): 81.26
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 1114.1861
Zero-point vibrational energy (Hartree): 0.173167
Internal energy at 0 K (Hartree): -403.142075
Internal energy at 298.15 K (Hartree): -403.133954
Enthalpy at 298.15 K (Hartree): -403.13301
Free energy at 298.15 K (Hartree): -403.174598
Heat capacity at 298.15 K (cal/mol K): 31.675
Atomization energy at 0 K (kcal/mol): -1922.203139052
Atomization energy at 298.15 K (kcal/mol): -1934.882585906
Atomization enthalpy at 298.15 K (kcal/mol): -1946.144489929
Atomization free energy at 298.15 K (kcal/mol): -1786.363128277