Molecule SMILES: CCC12CC1(O)C(=N)O2
Rotational constants A, B, C (GHz): 2.72816, 1.30966, 1.05553
Dipole moment mu (Debye): 2.5003
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1195.2682
Zero-point vibrational energy (Hartree): 0.14579
Internal energy at 0 K (Hartree): -439.057853
Internal energy at 298.15 K (Hartree): -439.048806
Enthalpy at 298.15 K (Hartree): -439.047861
Free energy at 298.15 K (Hartree): -439.091647
Heat capacity at 298.15 K (cal/mol K): 33.742
Atomization energy at 0 K (kcal/mol): -1733.0198432051
Atomization energy at 298.15 K (kcal/mol): -1743.3404837281
Atomization enthalpy at 298.15 K (kcal/mol): -1753.4157682321
Atomization free energy at 298.15 K (kcal/mol): -1611.0923344691