Molecule SMILES: CN=C1OCC2CCC12
Rotational constants A, B, C (GHz): 3.11965, 1.35306, 1.07913
Dipole moment mu (Debye): 2.6707
Isotropic polarizability alpha (Bohr^3): 81.57
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1183.8889
Zero-point vibrational energy (Hartree): 0.172383
Internal energy at 0 K (Hartree): -403.156868
Internal energy at 298.15 K (Hartree): -403.148417
Enthalpy at 298.15 K (Hartree): -403.147473
Free energy at 298.15 K (Hartree): -403.190684
Heat capacity at 298.15 K (cal/mol K): 31.332
Atomization energy at 0 K (kcal/mol): -1931.485879689
Atomization energy at 298.15 K (kcal/mol): -1943.958248573
Atomization enthalpy at 298.15 K (kcal/mol): -1955.220152596
Atomization free energy at 298.15 K (kcal/mol): -1796.457238051