Molecule SMILES: OC12CC(C1)C1NC21
Rotational constants A, B, C (GHz): 3.41278, 2.3965, 1.92592
Dipole moment mu (Debye): 1.5959
Isotropic polarizability alpha (Bohr^3): 66.81
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 752.0708
Zero-point vibrational energy (Hartree): 0.144602
Internal energy at 0 K (Hartree): -363.804608
Internal energy at 298.15 K (Hartree): -363.798468
Enthalpy at 298.15 K (Hartree): -363.797524
Free energy at 298.15 K (Hartree): -363.8343
Heat capacity at 298.15 K (cal/mol K): 26.296
Atomization energy at 0 K (kcal/mol): -1614.630230211
Atomization energy at 298.15 K (kcal/mol): -1625.8864866531
Atomization enthalpy at 298.15 K (kcal/mol): -1635.37003017
Atomization free energy at 298.15 K (kcal/mol): -1499.5118216341