Molecule SMILES: CC1(C)CCC(=N)OC1
Rotational constants A, B, C (GHz): 3.1128, 1.19452, 1.08903
Dipole moment mu (Debye): 3.1963
Isotropic polarizability alpha (Bohr^3): 83.51
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1233.8127
Zero-point vibrational energy (Hartree): 0.194892
Internal energy at 0 K (Hartree): -404.381292
Internal energy at 298.15 K (Hartree): -404.372166
Enthalpy at 298.15 K (Hartree): -404.371221
Free energy at 298.15 K (Hartree): -404.414655
Heat capacity at 298.15 K (cal/mol K): 35.63
Atomization energy at 0 K (kcal/mol): -2071.971339591
Atomization energy at 298.15 K (kcal/mol): -2085.7972453881
Atomization enthalpy at 298.15 K (kcal/mol): -2098.244513912
Atomization free energy at 298.15 K (kcal/mol): -1923.2874746041