Molecule SMILES: O=C1NCC2CCC1O2
Rotational constants A, B, C (GHz): 2.6347, 1.82004, 1.42969
Dipole moment mu (Debye): 3.8123
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 956.6331
Zero-point vibrational energy (Hartree): 0.151835
Internal energy at 0 K (Hartree): -439.137076
Internal energy at 298.15 K (Hartree): -439.129957
Enthalpy at 298.15 K (Hartree): -439.129013
Free energy at 298.15 K (Hartree): -439.168707
Heat capacity at 298.15 K (cal/mol K): 28.169
Atomization energy at 0 K (kcal/mol): -1782.732988712
Atomization energy at 298.15 K (kcal/mol): -1794.263466587
Atomization enthalpy at 298.15 K (kcal/mol): -1804.3393786
Atomization free energy at 298.15 K (kcal/mol): -1659.448178009