Molecule SMILES: C1CN1C1CC11CCO1
Rotational constants A, B, C (GHz): 3.69694, 1.044, 0.94996
Dipole moment mu (Debye): 1.1247
Isotropic polarizability alpha (Bohr^3): 80.98
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 1313.3317
Zero-point vibrational energy (Hartree): 0.170385
Internal energy at 0 K (Hartree): -403.073221
Internal energy at 298.15 K (Hartree): -403.064684
Enthalpy at 298.15 K (Hartree): -403.06374
Free energy at 298.15 K (Hartree): -403.107114
Heat capacity at 298.15 K (cal/mol K): 32.137
Atomization energy at 0 K (kcal/mol): -1878.996634366
Atomization energy at 298.15 K (kcal/mol): -1891.4150374761
Atomization enthalpy at 298.15 K (kcal/mol): -1902.676941499
Atomization free energy at 298.15 K (kcal/mol): -1744.0163109211