Molecule SMILES: CC1CC1N1CC1(C)C
Rotational constants A, B, C (GHz): 2.92075, 1.02593, 0.9381
Dipole moment mu (Debye): 1.1172
Isotropic polarizability alpha (Bohr^3): 91.46
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.086
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 1434.617
Zero-point vibrational energy (Hartree): 0.215201
Internal energy at 0 K (Hartree): -368.380773
Internal energy at 298.15 K (Hartree): -368.370414
Enthalpy at 298.15 K (Hartree): -368.369469
Free energy at 298.15 K (Hartree): -368.415996
Heat capacity at 298.15 K (cal/mol K): 39.22
Atomization energy at 0 K (kcal/mol): -2207.978895269
Atomization energy at 298.15 K (kcal/mol): -2222.808815466
Atomization enthalpy at 298.15 K (kcal/mol): -2236.442076
Atomization free energy at 298.15 K (kcal/mol): -2047.3472589221