Molecule SMILES: O=CC12CC3OC1C3N2
Rotational constants A, B, C (GHz): 3.27194, 1.55731, 1.3914
Dipole moment mu (Debye): 3.2801
Isotropic polarizability alpha (Bohr^3): 69.31
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 943.7116
Zero-point vibrational energy (Hartree): 0.125426
Internal energy at 0 K (Hartree): -437.832028
Internal energy at 298.15 K (Hartree): -437.825291
Enthalpy at 298.15 K (Hartree): -437.824346
Free energy at 298.15 K (Hartree): -437.863405
Heat capacity at 298.15 K (cal/mol K): 26.665
Atomization energy at 0 K (kcal/mol): -1591.6552431941
Atomization energy at 298.15 K (kcal/mol): -1601.648324019
Atomization enthalpy at 298.15 K (kcal/mol): -1610.537616513
Atomization free energy at 298.15 K (kcal/mol): -1481.582006977