Molecule SMILES: CN1CC(O)COC1=O
Rotational constants A, B, C (GHz): 2.89862, 1.343, 0.95747
Dipole moment mu (Debye): 4.2456
Isotropic polarizability alpha (Bohr^3): 69.24
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0481
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 1198.1014
Zero-point vibrational energy (Hartree): 0.148234
Internal energy at 0 K (Hartree): -476.261799
Internal energy at 298.15 K (Hartree): -476.252855
Enthalpy at 298.15 K (Hartree): -476.251911
Free energy at 298.15 K (Hartree): -476.295754
Heat capacity at 298.15 K (cal/mol K): 32.239
Atomization energy at 0 K (kcal/mol): -1724.321940956
Atomization energy at 298.15 K (kcal/mol): -1734.706587397
Atomization enthalpy at 298.15 K (kcal/mol): -1744.78249941
Atomization free energy at 298.15 K (kcal/mol): -1602.239437497