Molecule SMILES: OC1COCC1N1CC1
Rotational constants A, B, C (GHz): 2.77694, 1.36598, 0.99782
Dipole moment mu (Debye): 2.5097
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1202.4342
Zero-point vibrational energy (Hartree): 0.172245
Internal energy at 0 K (Hartree): -440.245588
Internal energy at 298.15 K (Hartree): -440.237161
Enthalpy at 298.15 K (Hartree): -440.236217
Free energy at 298.15 K (Hartree): -440.279416
Heat capacity at 298.15 K (cal/mol K): 31.998
Atomization energy at 0 K (kcal/mol): -1850.4826254061
Atomization energy at 298.15 K (kcal/mol): -1862.969426997
Atomization enthalpy at 298.15 K (kcal/mol): -1874.23133102
Atomization free energy at 298.15 K (kcal/mol): -1715.205490204