Molecule SMILES: C1CN2C3COCC23C1
Rotational constants A, B, C (GHz): 3.66645, 1.42892, 1.22977
Dipole moment mu (Debye): 2.9102
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1069.3032
Zero-point vibrational energy (Hartree): 0.174274
Internal energy at 0 K (Hartree): -403.138836
Internal energy at 298.15 K (Hartree): -403.131628
Enthalpy at 298.15 K (Hartree): -403.130684
Free energy at 298.15 K (Hartree): -403.170175
Heat capacity at 298.15 K (cal/mol K): 29.245
Atomization energy at 0 K (kcal/mol): -1920.1706374011
Atomization energy at 298.15 K (kcal/mol): -1933.422999972
Atomization enthalpy at 298.15 K (kcal/mol): -1944.684903995
Atomization free energy at 298.15 K (kcal/mol): -1783.58765597