Molecule SMILES: CC1OC2CN3CCC123
Rotational constants A, B, C (GHz): 2.70596, 1.67635, 1.38728
Dipole moment mu (Debye): 2.1643
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 1026.6279
Zero-point vibrational energy (Hartree): 0.171675
Internal energy at 0 K (Hartree): -403.082976
Internal energy at 298.15 K (Hartree): -403.075199
Enthalpy at 298.15 K (Hartree): -403.074255
Free energy at 298.15 K (Hartree): -403.115027
Heat capacity at 298.15 K (cal/mol K): 30.88
Atomization energy at 0 K (kcal/mol): -1885.117984661
Atomization energy at 298.15 K (kcal/mol): -1898.013294611
Atomization enthalpy at 298.15 K (kcal/mol): -1909.275198634
Atomization free energy at 298.15 K (kcal/mol): -1748.981789638