Molecule SMILES: CC(C)C(CO)N1CC1
Rotational constants A, B, C (GHz): 1.85799, 1.42645, 0.9509
Dipole moment mu (Debye): 2.345
Isotropic polarizability alpha (Bohr^3): 85.68
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3252
Electronic spatial extent r2 (Bohr^2): 1362.2232
Zero-point vibrational energy (Hartree): 0.216358
Internal energy at 0 K (Hartree): -405.516419
Internal energy at 298.15 K (Hartree): -405.506034
Enthalpy at 298.15 K (Hartree): -405.50509
Free energy at 298.15 K (Hartree): -405.551909
Heat capacity at 298.15 K (cal/mol K): 39.1
Atomization energy at 0 K (kcal/mol): -2156.4221283201
Atomization energy at 298.15 K (kcal/mol): -2171.2351057741
Atomization enthalpy at 298.15 K (kcal/mol): -2184.868993817
Atomization free energy at 298.15 K (kcal/mol): -1995.7020132041