Molecule SMILES: CC1N2CC1(C)C2
Rotational constants A, B, C (GHz): 3.56857, 2.86064, 2.14937
Dipole moment mu (Debye): 1.9019
Isotropic polarizability alpha (Bohr^3): 68.19
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.3089
Electronic spatial extent r2 (Bohr^2): 714.8329
Zero-point vibrational energy (Hartree): 0.160466
Internal energy at 0 K (Hartree): -289.769718
Internal energy at 298.15 K (Hartree): -289.762735
Enthalpy at 298.15 K (Hartree): -289.76179
Free energy at 298.15 K (Hartree): -289.800169
Heat capacity at 298.15 K (cal/mol K): 27.009
Atomization energy at 0 K (kcal/mol): -1632.917724998
Atomization energy at 298.15 K (kcal/mol): -1644.533544097
Atomization enthalpy at 298.15 K (kcal/mol): -1654.610083619
Atomization free energy at 298.15 K (kcal/mol): -1514.287776057