Molecule SMILES: CC(C)N1C(C)C1CO
Rotational constants A, B, C (GHz): 1.85812, 1.40739, 0.93293
Dipole moment mu (Debye): 2.6351
Isotropic polarizability alpha (Bohr^3): 86.74
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 1380.7855
Zero-point vibrational energy (Hartree): 0.214959
Internal energy at 0 K (Hartree): -405.517959
Internal energy at 298.15 K (Hartree): -405.506978
Enthalpy at 298.15 K (Hartree): -405.506034
Free energy at 298.15 K (Hartree): -405.553499
Heat capacity at 298.15 K (cal/mol K): 40.686
Atomization energy at 0 K (kcal/mol): -2157.3884921801
Atomization energy at 298.15 K (kcal/mol): -2171.8274742701
Atomization enthalpy at 298.15 K (kcal/mol): -2185.461362313
Atomization free energy at 298.15 K (kcal/mol): -1996.699752514