Molecule SMILES: CC(CO)C(C)N1CC1
Rotational constants A, B, C (GHz): 2.79436, 0.8962, 0.83773
Dipole moment mu (Debye): 1.1214
Isotropic polarizability alpha (Bohr^3): 85.91
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1532.8442
Zero-point vibrational energy (Hartree): 0.215435
Internal energy at 0 K (Hartree): -405.515088
Internal energy at 298.15 K (Hartree): -405.504262
Enthalpy at 298.15 K (Hartree): -405.503318
Free energy at 298.15 K (Hartree): -405.551006
Heat capacity at 298.15 K (cal/mol K): 39.896
Atomization energy at 0 K (kcal/mol): -2155.5869138411
Atomization energy at 298.15 K (kcal/mol): -2170.123159826
Atomization enthalpy at 298.15 K (kcal/mol): -2183.757047869
Atomization free energy at 298.15 K (kcal/mol): -1995.135372577