Molecule SMILES: C1CC1C1C2C3CC2N13
Rotational constants A, B, C (GHz): 5.45846, 1.02331, 1.0028
Dipole moment mu (Debye): 1.5792
Isotropic polarizability alpha (Bohr^3): 84.38
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0928
HOMO-LUMO gap (Hartree): 0.3169
Electronic spatial extent r2 (Bohr^2): 1263.0837
Zero-point vibrational energy (Hartree): 0.172252
Internal energy at 0 K (Hartree): -365.895698
Internal energy at 298.15 K (Hartree): -365.888345
Enthalpy at 298.15 K (Hartree): -365.887401
Free energy at 298.15 K (Hartree): -365.927856
Heat capacity at 298.15 K (cal/mol K): 29.578
Atomization energy at 0 K (kcal/mol): -1904.275206922
Atomization energy at 298.15 K (kcal/mol): -1917.4372081971
Atomization enthalpy at 298.15 K (kcal/mol): -1928.69911222
Atomization free energy at 298.15 K (kcal/mol): -1768.4621790341