Molecule SMILES: CC1(CC1)CN2CC2
Rotational constants A, B, C (GHz): 4.03362, 1.2818, 1.19159
Dipole moment mu (Debye): 0.9362
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 1125.0218
Zero-point vibrational energy (Hartree): 0.188284
Internal energy at 0 K (Hartree): -329.083955
Internal energy at 298.15 K (Hartree): -329.075385
Enthalpy at 298.15 K (Hartree): -329.074441
Free energy at 298.15 K (Hartree): -329.117045
Heat capacity at 298.15 K (cal/mol K): 32.577
Atomization energy at 0 K (kcal/mol): -1925.913599769
Atomization energy at 298.15 K (kcal/mol): -1939.199847826
Atomization enthalpy at 298.15 K (kcal/mol): -1951.055375363
Atomization free energy at 298.15 K (kcal/mol): -1786.4415669021