Molecule SMILES: C1C2CN=C3OCC3C12
Rotational constants A, B, C (GHz): 2.99976, 1.778, 1.32646
Dipole moment mu (Debye): 3.6908
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 974.5056
Zero-point vibrational energy (Hartree): 0.15097
Internal energy at 0 K (Hartree): -401.933697
Internal energy at 298.15 K (Hartree): -401.926873
Enthalpy at 298.15 K (Hartree): -401.925929
Free energy at 298.15 K (Hartree): -401.964719
Heat capacity at 298.15 K (cal/mol K): 27.75
Atomization energy at 0 K (kcal/mol): -1791.786688564
Atomization energy at 298.15 K (kcal/mol): -1803.502909103
Atomization enthalpy at 298.15 K (kcal/mol): -1813.578821116
Atomization free energy at 298.15 K (kcal/mol): -1668.375748552