Molecule SMILES: CC12CC(C1)OC(=N)O2
Rotational constants A, B, C (GHz): 2.89052, 1.6908, 1.28804
Dipole moment mu (Debye): 4.6859
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0536
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 1013.396
Zero-point vibrational energy (Hartree): 0.14838
Internal energy at 0 K (Hartree): -439.095454
Internal energy at 298.15 K (Hartree): -439.087927
Enthalpy at 298.15 K (Hartree): -439.086983
Free energy at 298.15 K (Hartree): -439.127204
Heat capacity at 298.15 K (cal/mol K): 30.272
Atomization energy at 0 K (kcal/mol): -1756.6148091141
Atomization energy at 298.15 K (kcal/mol): -1767.889263317
Atomization enthalpy at 298.15 K (kcal/mol): -1777.96517533
Atomization free energy at 298.15 K (kcal/mol): -1633.4046719821