Molecule SMILES: C1CC2(CC2)N=COC1
Rotational constants A, B, C (GHz): 2.98854, 1.41112, 1.08909
Dipole moment mu (Debye): 2.137
Isotropic polarizability alpha (Bohr^3): 82.28
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1153.1961
Zero-point vibrational energy (Hartree): 0.172932
Internal energy at 0 K (Hartree): -403.145066
Internal energy at 298.15 K (Hartree): -403.137102
Enthalpy at 298.15 K (Hartree): -403.136158
Free energy at 298.15 K (Hartree): -403.177631
Heat capacity at 298.15 K (cal/mol K): 31.45
Atomization energy at 0 K (kcal/mol): -1924.0800184711
Atomization energy at 298.15 K (kcal/mol): -1936.8579842381
Atomization enthalpy at 298.15 K (kcal/mol): -1948.119888261
Atomization free energy at 298.15 K (kcal/mol): -1788.2663630741