Molecule SMILES: CC1(CN2CC12)NC=O
Rotational constants A, B, C (GHz): 3.48304, 1.19059, 1.12598
Dipole moment mu (Debye): 3.4373
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1151.3214
Zero-point vibrational energy (Hartree): 0.15915
Internal energy at 0 K (Hartree): -419.182811
Internal energy at 298.15 K (Hartree): -419.174128
Enthalpy at 298.15 K (Hartree): -419.173184
Free energy at 298.15 K (Hartree): -419.216057
Heat capacity at 298.15 K (cal/mol K): 32.871
Atomization energy at 0 K (kcal/mol): -1799.1611743321
Atomization energy at 298.15 K (kcal/mol): -1810.598780875
Atomization enthalpy at 298.15 K (kcal/mol): -1821.267688893
Atomization free energy at 298.15 K (kcal/mol): -1670.152226531