Molecule SMILES: CC1CN1C1CCC1C
Rotational constants A, B, C (GHz): 2.90131, 1.13793, 0.9142
Dipole moment mu (Debye): 1.1795
Isotropic polarizability alpha (Bohr^3): 90.27
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 1394.2846
Zero-point vibrational energy (Hartree): 0.216861
Internal energy at 0 K (Hartree): -368.376953
Internal energy at 298.15 K (Hartree): -368.36715
Enthalpy at 298.15 K (Hartree): -368.366206
Free energy at 298.15 K (Hartree): -368.411855
Heat capacity at 298.15 K (cal/mol K): 37.128
Atomization energy at 0 K (kcal/mol): -2205.581810889
Atomization energy at 298.15 K (kcal/mol): -2220.76062609
Atomization enthalpy at 298.15 K (kcal/mol): -2234.394514133
Atomization free energy at 298.15 K (kcal/mol): -2044.748744153