Molecule SMILES: CN1CC2OC3CCC123
Rotational constants A, B, C (GHz): 2.68673, 1.71459, 1.32393
Dipole moment mu (Debye): 1.3075
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2059
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1038.4011
Zero-point vibrational energy (Hartree): 0.171491
Internal energy at 0 K (Hartree): -403.08244
Internal energy at 298.15 K (Hartree): -403.07459
Enthalpy at 298.15 K (Hartree): -403.073646
Free energy at 298.15 K (Hartree): -403.114576
Heat capacity at 298.15 K (cal/mol K): 31.01
Atomization energy at 0 K (kcal/mol): -1884.781639837
Atomization energy at 298.15 K (kcal/mol): -1897.63114163
Atomization enthalpy at 298.15 K (kcal/mol): -1908.893045653
Atomization free energy at 298.15 K (kcal/mol): -1748.698783079