Molecule SMILES: O=C1OCC2C3CC1N23
Rotational constants A, B, C (GHz): 3.07374, 1.80946, 1.39617
Dipole moment mu (Debye): 4.6196
Isotropic polarizability alpha (Bohr^3): 67.16
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 916.3353
Zero-point vibrational energy (Hartree): 0.127128
Internal energy at 0 K (Hartree): -437.872682
Internal energy at 298.15 K (Hartree): -437.866036
Enthalpy at 298.15 K (Hartree): -437.865092
Free energy at 298.15 K (Hartree): -437.903834
Heat capacity at 298.15 K (cal/mol K): 26.07
Atomization energy at 0 K (kcal/mol): -1617.1659940801
Atomization energy at 298.15 K (kcal/mol): -1627.216178224
Atomization enthalpy at 298.15 K (kcal/mol): -1636.106098227
Atomization free energy at 298.15 K (kcal/mol): -1506.951568338