Molecule SMILES: CC1CC2(CC12)C(N)=O
Rotational constants A, B, C (GHz): 3.73722, 1.09753, 0.94362
Dipole moment mu (Debye): 3.3757
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1291.1735
Zero-point vibrational energy (Hartree): 0.171082
Internal energy at 0 K (Hartree): -403.164945
Internal energy at 298.15 K (Hartree): -403.155865
Enthalpy at 298.15 K (Hartree): -403.154921
Free energy at 298.15 K (Hartree): -403.198647
Heat capacity at 298.15 K (cal/mol K): 34.715
Atomization energy at 0 K (kcal/mol): -1936.5542698821
Atomization energy at 298.15 K (kcal/mol): -1948.6319356051
Atomization enthalpy at 298.15 K (kcal/mol): -1959.893839628
Atomization free energy at 298.15 K (kcal/mol): -1801.4540922181