Molecule SMILES: CC12CC1(C)OC(=N)O2
Rotational constants A, B, C (GHz): 2.61825, 1.61748, 1.22313
Dipole moment mu (Debye): 4.4724
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0563
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 1071.2555
Zero-point vibrational energy (Hartree): 0.146364
Internal energy at 0 K (Hartree): -439.102106
Internal energy at 298.15 K (Hartree): -439.093638
Enthalpy at 298.15 K (Hartree): -439.092694
Free energy at 298.15 K (Hartree): -439.134788
Heat capacity at 298.15 K (cal/mol K): 32.57
Atomization energy at 0 K (kcal/mol): -1760.7889989821
Atomization energy at 298.15 K (kcal/mol): -1771.472967216
Atomization enthalpy at 298.15 K (kcal/mol): -1781.548879229
Atomization free energy at 298.15 K (kcal/mol): -1638.1637002381