Molecule SMILES: CCC1CN1C1CC1
Rotational constants A, B, C (GHz): 4.28759, 1.21415, 1.09125
Dipole moment mu (Debye): 1.2152
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.2085
LUMO energy (Hartree): 0.0912
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 1187.8828
Zero-point vibrational energy (Hartree): 0.18827
Internal energy at 0 K (Hartree): -329.079133
Internal energy at 298.15 K (Hartree): -329.070408
Enthalpy at 298.15 K (Hartree): -329.069464
Free energy at 298.15 K (Hartree): -329.112867
Heat capacity at 298.15 K (cal/mol K): 32.617
Atomization energy at 0 K (kcal/mol): -1922.887751371
Atomization energy at 298.15 K (kcal/mol): -1936.076735533
Atomization enthalpy at 298.15 K (kcal/mol): -1947.93226307
Atomization free energy at 298.15 K (kcal/mol): -1783.8198343