Molecule SMILES: CC1CC(C)(C1)C(N)=O
Rotational constants A, B, C (GHz): 2.67552, 1.12841, 1.03636
Dipole moment mu (Debye): 3.2566
Isotropic polarizability alpha (Bohr^3): 82.36
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1312.2156
Zero-point vibrational energy (Hartree): 0.192706
Internal energy at 0 K (Hartree): -404.385936
Internal energy at 298.15 K (Hartree): -404.375661
Enthalpy at 298.15 K (Hartree): -404.374717
Free energy at 298.15 K (Hartree): -404.421632
Heat capacity at 298.15 K (cal/mol K): 38.36
Atomization energy at 0 K (kcal/mol): -2074.8854913871
Atomization energy at 298.15 K (kcal/mol): -2087.9903893431
Atomization enthalpy at 298.15 K (kcal/mol): -2100.438285376
Atomization free energy at 298.15 K (kcal/mol): -1927.6656048971