Molecule SMILES: CC12CC1OC=N2
Rotational constants A, B, C (GHz): 4.98884, 2.92558, 2.31191
Dipole moment mu (Debye): 1.4069
Isotropic polarizability alpha (Bohr^3): 56.62
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 608.8823
Zero-point vibrational energy (Hartree): 0.114403
Internal energy at 0 K (Hartree): -324.57608
Internal energy at 298.15 K (Hartree): -324.570177
Enthalpy at 298.15 K (Hartree): -324.569233
Free energy at 298.15 K (Hartree): -324.605432
Heat capacity at 298.15 K (cal/mol K): 22.709
Atomization energy at 0 K (kcal/mol): -1375.417524321
Atomization energy at 298.15 K (kcal/mol): -1384.156214655
Atomization enthalpy at 298.15 K (kcal/mol): -1391.861397666
Atomization free energy at 298.15 K (kcal/mol): -1282.583842861