Molecule SMILES: O=C1CCC(N1)C1CO1
Rotational constants A, B, C (GHz): 3.71087, 1.04003, 0.88671
Dipole moment mu (Debye): 4.4014
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1299.2219
Zero-point vibrational energy (Hartree): 0.14896
Internal energy at 0 K (Hartree): -439.109937
Internal energy at 298.15 K (Hartree): -439.101739
Enthalpy at 298.15 K (Hartree): -439.100795
Free energy at 298.15 K (Hartree): -439.143675
Heat capacity at 298.15 K (cal/mol K): 30.344
Atomization energy at 0 K (kcal/mol): -1765.703021961
Atomization energy at 298.15 K (kcal/mol): -1776.5564176251
Atomization enthalpy at 298.15 K (kcal/mol): -1786.632329638
Atomization free energy at 298.15 K (kcal/mol): -1643.740372721