Molecule SMILES: C1CN1C12CCC1CC2
Rotational constants A, B, C (GHz): 2.94573, 1.38938, 1.20031
Dipole moment mu (Debye): 0.9887
Isotropic polarizability alpha (Bohr^3): 85.92
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0864
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 1150.0257
Zero-point vibrational energy (Hartree): 0.195401
Internal energy at 0 K (Hartree): -367.152828
Internal energy at 298.15 K (Hartree): -367.1446
Enthalpy at 298.15 K (Hartree): -367.143656
Free energy at 298.15 K (Hartree): -367.185932
Heat capacity at 298.15 K (cal/mol K): 32.667
Atomization energy at 0 K (kcal/mol): -2065.283976178
Atomization energy at 298.15 K (kcal/mol): -2079.6740125661
Atomization enthalpy at 298.15 K (kcal/mol): -2092.121908599
Atomization free energy at 298.15 K (kcal/mol): -1916.693610032