Molecule SMILES: CC1C2C(CN12)NC=O
Rotational constants A, B, C (GHz): 3.60786, 0.96443, 0.8775
Dipole moment mu (Debye): 1.9984
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1366.1011
Zero-point vibrational energy (Hartree): 0.159601
Internal energy at 0 K (Hartree): -419.182784
Internal energy at 298.15 K (Hartree): -419.17401
Enthalpy at 298.15 K (Hartree): -419.173066
Free energy at 298.15 K (Hartree): -419.217084
Heat capacity at 298.15 K (cal/mol K): 32.377
Atomization energy at 0 K (kcal/mol): -1799.1442315891
Atomization energy at 298.15 K (kcal/mol): -1810.5247348131
Atomization enthalpy at 298.15 K (kcal/mol): -1821.193642831
Atomization free energy at 298.15 K (kcal/mol): -1670.7966782741