Molecule SMILES: CC12CCC3C4C1C2N34
Rotational constants A, B, C (GHz): 2.92571, 1.92216, 1.41998
Dipole moment mu (Debye): 1.7412
Isotropic polarizability alpha (Bohr^3): 80.92
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 971.168
Zero-point vibrational energy (Hartree): 0.173411
Internal energy at 0 K (Hartree): -365.95098
Internal energy at 298.15 K (Hartree): -365.943804
Enthalpy at 298.15 K (Hartree): -365.94286
Free energy at 298.15 K (Hartree): -365.9821
Heat capacity at 298.15 K (cal/mol K): 29.9
Atomization energy at 0 K (kcal/mol): -1938.9651594601
Atomization energy at 298.15 K (kcal/mol): -1952.2382298281
Atomization enthalpy at 298.15 K (kcal/mol): -1963.500133851
Atomization free energy at 298.15 K (kcal/mol): -1802.5007772301