Molecule SMILES: CC1NC11CC(C)C1=O
Rotational constants A, B, C (GHz): 2.59819, 1.2449, 1.03334
Dipole moment mu (Debye): 2.0269
Isotropic polarizability alpha (Bohr^3): 81.95
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1261.7832
Zero-point vibrational energy (Hartree): 0.169594
Internal energy at 0 K (Hartree): -403.143478
Internal energy at 298.15 K (Hartree): -403.134046
Enthalpy at 298.15 K (Hartree): -403.133102
Free energy at 298.15 K (Hartree): -403.178013
Heat capacity at 298.15 K (cal/mol K): 34.663
Atomization energy at 0 K (kcal/mol): -1923.0835341791
Atomization energy at 298.15 K (kcal/mol): -1934.9403167341
Atomization enthalpy at 298.15 K (kcal/mol): -1946.202220757
Atomization free energy at 298.15 K (kcal/mol): -1788.5060715121