Molecule SMILES: CC12CC1N=COCC2
Rotational constants A, B, C (GHz): 2.7377, 1.53311, 1.18808
Dipole moment mu (Debye): 2.2599
Isotropic polarizability alpha (Bohr^3): 80.81
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1103.429
Zero-point vibrational energy (Hartree): 0.172553
Internal energy at 0 K (Hartree): -403.145073
Internal energy at 298.15 K (Hartree): -403.136935
Enthalpy at 298.15 K (Hartree): -403.135991
Free energy at 298.15 K (Hartree): -403.177469
Heat capacity at 298.15 K (cal/mol K): 32.107
Atomization energy at 0 K (kcal/mol): -1924.0844110341
Atomization energy at 298.15 K (kcal/mol): -1936.7531902351
Atomization enthalpy at 298.15 K (kcal/mol): -1948.015094258
Atomization free energy at 298.15 K (kcal/mol): -1788.164706616