Molecule SMILES: O=C1OCC2CCCN12
Rotational constants A, B, C (GHz): 2.70379, 1.77819, 1.21904
Dipole moment mu (Debye): 4.9982
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0532
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1022.3872
Zero-point vibrational energy (Hartree): 0.151779
Internal energy at 0 K (Hartree): -439.151003
Internal energy at 298.15 K (Hartree): -439.143775
Enthalpy at 298.15 K (Hartree): -439.142831
Free energy at 298.15 K (Hartree): -439.183096
Heat capacity at 298.15 K (cal/mol K): 27.619
Atomization energy at 0 K (kcal/mol): -1791.4723065551
Atomization energy at 298.15 K (kcal/mol): -1802.934385949
Atomization enthalpy at 298.15 K (kcal/mol): -1813.010297962
Atomization free energy at 298.15 K (kcal/mol): -1668.47740501