Molecule SMILES: O=CC1NCC11CCO1
Rotational constants A, B, C (GHz): 2.18454, 1.68949, 1.13463
Dipole moment mu (Debye): 2.1853
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1100.5654
Zero-point vibrational energy (Hartree): 0.146789
Internal energy at 0 K (Hartree): -439.045941
Internal energy at 298.15 K (Hartree): -439.037358
Enthalpy at 298.15 K (Hartree): -439.036414
Free energy at 298.15 K (Hartree): -439.080478
Heat capacity at 298.15 K (cal/mol K): 30.788
Atomization energy at 0 K (kcal/mol): -1725.5449559971
Atomization energy at 298.15 K (kcal/mol): -1736.1567606961
Atomization enthalpy at 298.15 K (kcal/mol): -1746.232672709
Atomization free energy at 298.15 K (kcal/mol): -1604.083686448