Molecule SMILES: CC1C2CC2N1C(N)=O
Rotational constants A, B, C (GHz): 2.55861, 1.5718, 1.13314
Dipole moment mu (Debye): 3.6215
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.053
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1111.3979
Zero-point vibrational energy (Hartree): 0.159824
Internal energy at 0 K (Hartree): -419.210188
Internal energy at 298.15 K (Hartree): -419.201491
Enthalpy at 298.15 K (Hartree): -419.200547
Free energy at 298.15 K (Hartree): -419.243537
Heat capacity at 298.15 K (cal/mol K): 33.311
Atomization energy at 0 K (kcal/mol): -1816.3404882251
Atomization energy at 298.15 K (kcal/mol): -1827.769309642
Atomization enthalpy at 298.15 K (kcal/mol): -1838.43821766
Atomization free energy at 298.15 K (kcal/mol): -1687.3961738511