Molecule SMILES: CC12CC1(NC=N2)C=O
Rotational constants A, B, C (GHz): 2.72775, 1.67136, 1.2616
Dipole moment mu (Debye): 3.1815
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1007.5573
Zero-point vibrational energy (Hartree): 0.135674
Internal energy at 0 K (Hartree): -418.021647
Internal energy at 298.15 K (Hartree): -418.01352
Enthalpy at 298.15 K (Hartree): -418.012576
Free energy at 298.15 K (Hartree): -418.053849
Heat capacity at 298.15 K (cal/mol K): 31.266
Atomization energy at 0 K (kcal/mol): -1698.37193377
Atomization energy at 298.15 K (kcal/mol): -1708.3813298291
Atomization enthalpy at 298.15 K (kcal/mol): -1717.8642458371
Atomization free energy at 298.15 K (kcal/mol): -1582.0788283451