Molecule SMILES: C1C2C3CCOC1CN23
Rotational constants A, B, C (GHz): 2.46073, 2.06811, 1.62581
Dipole moment mu (Debye): 0.6567
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 923.7226
Zero-point vibrational energy (Hartree): 0.175584
Internal energy at 0 K (Hartree): -403.133369
Internal energy at 298.15 K (Hartree): -403.126672
Enthalpy at 298.15 K (Hartree): -403.125728
Free energy at 298.15 K (Hartree): -403.164073
Heat capacity at 298.15 K (cal/mol K): 28.352
Atomization energy at 0 K (kcal/mol): -1916.7400456981
Atomization energy at 298.15 K (kcal/mol): -1930.3130653681
Atomization enthalpy at 298.15 K (kcal/mol): -1941.574969391
Atomization free energy at 298.15 K (kcal/mol): -1779.758596052