Molecule SMILES: CC(=N)OC1C2CCC12
Rotational constants A, B, C (GHz): 3.48091, 1.08383, 1.00025
Dipole moment mu (Debye): 1.149
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 1288.9701
Zero-point vibrational energy (Hartree): 0.170844
Internal energy at 0 K (Hartree): -403.127763
Internal energy at 298.15 K (Hartree): -403.118891
Enthalpy at 298.15 K (Hartree): -403.117946
Free energy at 298.15 K (Hartree): -403.162294
Heat capacity at 298.15 K (cal/mol K): 32.933
Atomization energy at 0 K (kcal/mol): -1913.222230244
Atomization energy at 298.15 K (kcal/mol): -1925.430417839
Atomization enthalpy at 298.15 K (kcal/mol): -1936.691694353
Atomization free energy at 298.15 K (kcal/mol): -1778.642257541