Molecule SMILES: CC12CC1(N)C(=N)O2
Rotational constants A, B, C (GHz): 2.95805, 2.12384, 1.58675
Dipole moment mu (Debye): 1.8755
Isotropic polarizability alpha (Bohr^3): 67.09
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 857.4186
Zero-point vibrational energy (Hartree): 0.130352
Internal energy at 0 K (Hartree): -379.895787
Internal energy at 298.15 K (Hartree): -379.888024
Enthalpy at 298.15 K (Hartree): -379.887079
Free energy at 298.15 K (Hartree): -379.927412
Heat capacity at 298.15 K (cal/mol K): 29.535
Atomization energy at 0 K (kcal/mol): -1523.241701978
Atomization energy at 298.15 K (kcal/mol): -1532.59033106
Atomization enthalpy at 298.15 K (kcal/mol): -1541.4802510631
Atomization free energy at 298.15 K (kcal/mol): -1415.713642265