Molecule SMILES: CC12CC1(O)CC(=N)O2
Rotational constants A, B, C (GHz): 2.72105, 1.5215, 1.18307
Dipole moment mu (Debye): 3.0728
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1080.5923
Zero-point vibrational energy (Hartree): 0.146657
Internal energy at 0 K (Hartree): -439.09378
Internal energy at 298.15 K (Hartree): -439.085281
Enthalpy at 298.15 K (Hartree): -439.084336
Free energy at 298.15 K (Hartree): -439.126518
Heat capacity at 298.15 K (cal/mol K): 32.995
Atomization energy at 0 K (kcal/mol): -1755.5643590481
Atomization energy at 298.15 K (kcal/mol): -1766.228874503
Atomization enthalpy at 298.15 K (kcal/mol): -1776.3041590071
Atomization free energy at 298.15 K (kcal/mol): -1632.974200808