Molecule SMILES: CC12CC3OC(=N)N1C23
Rotational constants A, B, C (GHz): 3.04301, 1.71325, 1.37102
Dipole moment mu (Debye): 4.1394
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 969.9097
Zero-point vibrational energy (Hartree): 0.137271
Internal energy at 0 K (Hartree): -417.985641
Internal energy at 298.15 K (Hartree): -417.978523
Enthalpy at 298.15 K (Hartree): -417.977578
Free energy at 298.15 K (Hartree): -418.016974
Heat capacity at 298.15 K (cal/mol K): 28.453
Atomization energy at 0 K (kcal/mol): -1675.7778447161
Atomization energy at 298.15 K (kcal/mol): -1686.420397356
Atomization enthalpy at 298.15 K (kcal/mol): -1695.902685855
Atomization free energy at 298.15 K (kcal/mol): -1558.93943397