Molecule SMILES: CC1CCC(=N)OC1C
Rotational constants A, B, C (GHz): 2.71637, 1.33745, 1.04146
Dipole moment mu (Debye): 3.3481
Isotropic polarizability alpha (Bohr^3): 83.42
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1236.6616
Zero-point vibrational energy (Hartree): 0.195099
Internal energy at 0 K (Hartree): -404.383292
Internal energy at 298.15 K (Hartree): -404.374113
Enthalpy at 298.15 K (Hartree): -404.373169
Free energy at 298.15 K (Hartree): -404.416998
Heat capacity at 298.15 K (cal/mol K): 35.377
Atomization energy at 0 K (kcal/mol): -2073.226357591
Atomization energy at 298.15 K (kcal/mol): -2087.0190054111
Atomization enthalpy at 298.15 K (kcal/mol): -2099.466901444
Atomization free energy at 298.15 K (kcal/mol): -1924.757728191