Molecule SMILES: CC(C1CC1C)C(N)=O
Rotational constants A, B, C (GHz): 2.74985, 1.08172, 0.85592
Dipole moment mu (Debye): 3.7126
Isotropic polarizability alpha (Bohr^3): 82.6
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1410.5287
Zero-point vibrational energy (Hartree): 0.192719
Internal energy at 0 K (Hartree): -404.379925
Internal energy at 298.15 K (Hartree): -404.369321
Enthalpy at 298.15 K (Hartree): -404.368376
Free energy at 298.15 K (Hartree): -404.416255
Heat capacity at 298.15 K (cal/mol K): 38.774
Atomization energy at 0 K (kcal/mol): -2071.1135347881
Atomization energy at 298.15 K (kcal/mol): -2084.0119822831
Atomization enthalpy at 298.15 K (kcal/mol): -2096.459250807
Atomization free energy at 298.15 K (kcal/mol): -1924.2914890041