Molecule SMILES: OC12C3CC3N3C1CC23
Rotational constants A, B, C (GHz): 2.89507, 2.05021, 1.51094
Dipole moment mu (Debye): 0.8722
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 900.2757
Zero-point vibrational energy (Hartree): 0.149224
Internal energy at 0 K (Hartree): -401.855822
Internal energy at 298.15 K (Hartree): -401.849198
Enthalpy at 298.15 K (Hartree): -401.848254
Free energy at 298.15 K (Hartree): -401.886227
Heat capacity at 298.15 K (cal/mol K): 28.572
Atomization energy at 0 K (kcal/mol): -1742.919425189
Atomization energy at 298.15 K (kcal/mol): -1754.761147528
Atomization enthalpy at 298.15 K (kcal/mol): -1764.837059541
Atomization free energy at 298.15 K (kcal/mol): -1619.121312124