Molecule SMILES: C1C2C3C4OC4CC1N23
Rotational constants A, B, C (GHz): 2.89607, 1.99176, 1.67715
Dipole moment mu (Debye): 0.5825
Isotropic polarizability alpha (Bohr^3): 72.98
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 872.4125
Zero-point vibrational energy (Hartree): 0.151303
Internal energy at 0 K (Hartree): -401.894286
Internal energy at 298.15 K (Hartree): -401.888018
Enthalpy at 298.15 K (Hartree): -401.887073
Free energy at 298.15 K (Hartree): -401.924526
Heat capacity at 298.15 K (cal/mol K): 26.644
Atomization energy at 0 K (kcal/mol): -1767.0559313651
Atomization energy at 298.15 K (kcal/mol): -1779.121046908
Atomization enthalpy at 298.15 K (kcal/mol): -1789.196331412
Atomization free energy at 298.15 K (kcal/mol): -1643.154279315