Molecule SMILES: O=C1C2CC3(COC13)N2
Rotational constants A, B, C (GHz): 2.78565, 1.92138, 1.40684
Dipole moment mu (Debye): 3.1811
Isotropic polarizability alpha (Bohr^3): 69.37
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.197
Electronic spatial extent r2 (Bohr^2): 913.1664
Zero-point vibrational energy (Hartree): 0.126308
Internal energy at 0 K (Hartree): -437.811015
Internal energy at 298.15 K (Hartree): -437.804503
Enthalpy at 298.15 K (Hartree): -437.803559
Free energy at 298.15 K (Hartree): -437.841803
Heat capacity at 298.15 K (cal/mol K): 26.394
Atomization energy at 0 K (kcal/mol): -1578.4693965771
Atomization energy at 298.15 K (kcal/mol): -1588.6036669271
Atomization enthalpy at 298.15 K (kcal/mol): -1597.49358693
Atomization free energy at 298.15 K (kcal/mol): -1468.0265575591