Molecule SMILES: CN1CC2=CCOCC12
Rotational constants A, B, C (GHz): 3.55174, 1.2987, 1.0078
Dipole moment mu (Debye): 1.2043
Isotropic polarizability alpha (Bohr^3): 83.44
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1204.6635
Zero-point vibrational energy (Hartree): 0.172204
Internal energy at 0 K (Hartree): -403.113729
Internal energy at 298.15 K (Hartree): -403.105702
Enthalpy at 298.15 K (Hartree): -403.104758
Free energy at 298.15 K (Hartree): -403.146031
Heat capacity at 298.15 K (cal/mol K): 31.333
Atomization energy at 0 K (kcal/mol): -1904.415768938
Atomization energy at 298.15 K (kcal/mol): -1917.1542016381
Atomization enthalpy at 298.15 K (kcal/mol): -1928.416105661
Atomization free energy at 298.15 K (kcal/mol): -1768.437078674