Molecule SMILES: C1C2C3CCOCC1N23
Rotational constants A, B, C (GHz): 2.62428, 1.89422, 1.39933
Dipole moment mu (Debye): 0.8995
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 981.4489
Zero-point vibrational energy (Hartree): 0.174549
Internal energy at 0 K (Hartree): -403.102094
Internal energy at 298.15 K (Hartree): -403.095067
Enthalpy at 298.15 K (Hartree): -403.094122
Free energy at 298.15 K (Hartree): -403.13319
Heat capacity at 298.15 K (cal/mol K): 29.097
Atomization energy at 0 K (kcal/mol): -1897.1147017231
Atomization energy at 298.15 K (kcal/mol): -1910.480643423
Atomization enthalpy at 298.15 K (kcal/mol): -1921.741919937
Atomization free energy at 298.15 K (kcal/mol): -1760.3792356051