Molecule SMILES: CCC(C1CO1)N1CC1
Rotational constants A, B, C (GHz): 2.04988, 1.36304, 0.88612
Dipole moment mu (Debye): 1.8559
Isotropic polarizability alpha (Bohr^3): 82.48
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3188
Electronic spatial extent r2 (Bohr^2): 1365.3221
Zero-point vibrational energy (Hartree): 0.192811
Internal energy at 0 K (Hartree): -404.292438
Internal energy at 298.15 K (Hartree): -404.282735
Enthalpy at 298.15 K (Hartree): -404.281791
Free energy at 298.15 K (Hartree): -404.327456
Heat capacity at 298.15 K (cal/mol K): 35.676
Atomization energy at 0 K (kcal/mol): -2016.2146549051
Atomization energy at 298.15 K (kcal/mol): -2029.6784880091
Atomization enthalpy at 298.15 K (kcal/mol): -2042.126384042
Atomization free energy at 298.15 K (kcal/mol): -1868.569317313