Molecule SMILES: CC12CC1OC(C=O)=N2
Rotational constants A, B, C (GHz): 3.67431, 1.20242, 1.01416
Dipole moment mu (Debye): 3.968
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0768
HOMO-LUMO gap (Hartree): 0.1807
Electronic spatial extent r2 (Bohr^2): 1169.6102
Zero-point vibrational energy (Hartree): 0.12315
Internal energy at 0 K (Hartree): -437.889222
Internal energy at 298.15 K (Hartree): -437.881235
Enthalpy at 298.15 K (Hartree): -437.880291
Free energy at 298.15 K (Hartree): -437.921835
Heat capacity at 298.15 K (cal/mol K): 29.755
Atomization energy at 0 K (kcal/mol): -1627.5449929401
Atomization energy at 298.15 K (kcal/mol): -1636.7536875151
Atomization enthalpy at 298.15 K (kcal/mol): -1645.643607518
Atomization free energy at 298.15 K (kcal/mol): -1518.247357847