Molecule SMILES: C1CC(C1)N2CC2
Rotational constants A, B, C (GHz): 6.20181, 1.82642, 1.69553
Dipole moment mu (Debye): 1.0794
Isotropic polarizability alpha (Bohr^3): 67.9
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0901
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 807.0813
Zero-point vibrational energy (Hartree): 0.161259
Internal energy at 0 K (Hartree): -289.794376
Internal energy at 298.15 K (Hartree): -289.787572
Enthalpy at 298.15 K (Hartree): -289.786628
Free energy at 298.15 K (Hartree): -289.825266
Heat capacity at 298.15 K (cal/mol K): 25.893
Atomization energy at 0 K (kcal/mol): -1648.39084192
Atomization energy at 298.15 K (kcal/mol): -1660.11898513
Atomization enthalpy at 298.15 K (kcal/mol): -1670.196152161
Atomization free energy at 298.15 K (kcal/mol): -1530.03636943