Molecule SMILES: COCC(C)N1CC1
Rotational constants A, B, C (GHz): 4.29235, 1.07291, 0.9145
Dipole moment mu (Debye): 0.8461
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0917
HOMO-LUMO gap (Hartree): 0.3243
Electronic spatial extent r2 (Bohr^2): 1322.4001
Zero-point vibrational energy (Hartree): 0.186932
Internal energy at 0 K (Hartree): -366.220871
Internal energy at 298.15 K (Hartree): -366.21138
Enthalpy at 298.15 K (Hartree): -366.210435
Free energy at 298.15 K (Hartree): -366.255356
Heat capacity at 298.15 K (cal/mol K): 33.864
Atomization energy at 0 K (kcal/mol): -1875.15376925
Atomization energy at 298.15 K (kcal/mol): -1887.861454009
Atomization enthalpy at 298.15 K (kcal/mol): -1899.716354037
Atomization free energy at 298.15 K (kcal/mol): -1736.301087766