Molecule SMILES: CC1NC11C2CC1N2C
Rotational constants A, B, C (GHz): 4.02765, 1.12559, 1.03869
Dipole moment mu (Debye): 2.1361
Isotropic polarizability alpha (Bohr^3): 85.14
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 1259.7199
Zero-point vibrational energy (Hartree): 0.182005
Internal energy at 0 K (Hartree): -383.157636
Internal energy at 298.15 K (Hartree): -383.148996
Enthalpy at 298.15 K (Hartree): -383.148051
Free energy at 298.15 K (Hartree): -383.19048
Heat capacity at 298.15 K (cal/mol K): 33.948
Atomization energy at 0 K (kcal/mol): -1919.6968681061
Atomization energy at 298.15 K (kcal/mol): -1932.9391905331
Atomization enthalpy at 298.15 K (kcal/mol): -1944.793463052
Atomization free energy at 298.15 K (kcal/mol): -1777.320723587