Molecule SMILES: CC1(CC=O)CC2CN12
Rotational constants A, B, C (GHz): 3.90037, 1.00937, 0.95043
Dipole moment mu (Debye): 3.2888
Isotropic polarizability alpha (Bohr^3): 79.12
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1291.2431
Zero-point vibrational energy (Hartree): 0.16912
Internal energy at 0 K (Hartree): -403.111952
Internal energy at 298.15 K (Hartree): -403.102938
Enthalpy at 298.15 K (Hartree): -403.101993
Free energy at 298.15 K (Hartree): -403.146084
Heat capacity at 298.15 K (cal/mol K): 33.777
Atomization energy at 0 K (kcal/mol): -1903.300685445
Atomization energy at 298.15 K (kcal/mol): -1915.419766762
Atomization enthalpy at 298.15 K (kcal/mol): -1926.681043276
Atomization free energy at 298.15 K (kcal/mol): -1768.470336651