Molecule SMILES: CCC1CN1C1CCC1
Rotational constants A, B, C (GHz): 3.56202, 0.87381, 0.76696
Dipole moment mu (Debye): 1.1829
Isotropic polarizability alpha (Bohr^3): 91.18
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1609.0699
Zero-point vibrational energy (Hartree): 0.217491
Internal energy at 0 K (Hartree): -368.37549
Internal energy at 298.15 K (Hartree): -368.365821
Enthalpy at 298.15 K (Hartree): -368.364877
Free energy at 298.15 K (Hartree): -368.410655
Heat capacity at 298.15 K (cal/mol K): 36.377
Atomization energy at 0 K (kcal/mol): -2204.663765222
Atomization energy at 298.15 K (kcal/mol): -2219.926666629
Atomization enthalpy at 298.15 K (kcal/mol): -2233.560554672
Atomization free energy at 298.15 K (kcal/mol): -2043.9957333531