Molecule SMILES: C1CC(=O)c2c1nno2
Rotational constants A, B, C (GHz): 3.20584, 1.6741, 1.11488
Dipole moment mu (Debye): 3.885
Isotropic polarizability alpha (Bohr^3): 66.31
HOMO energy (Hartree): -0.2739
LUMO energy (Hartree): -0.0931
HOMO-LUMO gap (Hartree): 0.1808
Electronic spatial extent r2 (Bohr^2): 985.5366
Zero-point vibrational energy (Hartree): 0.090119
Internal energy at 0 K (Hartree): -452.741384
Internal energy at 298.15 K (Hartree): -452.734646
Enthalpy at 298.15 K (Hartree): -452.733702
Free energy at 298.15 K (Hartree): -452.772911
Heat capacity at 298.15 K (cal/mol K): 25.037
Atomization energy at 0 K (kcal/mol): -1386.5137659681
Atomization energy at 298.15 K (kcal/mol): -1393.839933543
Atomization enthalpy at 298.15 K (kcal/mol): -1400.950865531
Atomization free energy at 298.15 K (kcal/mol): -1296.2829918401