Molecule SMILES: CC12C3C4CN1C2C34
Rotational constants A, B, C (GHz): 3.95585, 2.36651, 2.11206
Dipole moment mu (Debye): 1.4774
Isotropic polarizability alpha (Bohr^3): 70.17
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 733.5712
Zero-point vibrational energy (Hartree): 0.144009
Internal energy at 0 K (Hartree): -326.675889
Internal energy at 298.15 K (Hartree): -326.669783
Enthalpy at 298.15 K (Hartree): -326.668839
Free energy at 298.15 K (Hartree): -326.705637
Heat capacity at 298.15 K (cal/mol K): 25.349
Atomization energy at 0 K (kcal/mol): -1670.533752003
Atomization energy at 298.15 K (kcal/mol): -1681.8119712601
Atomization enthalpy at 298.15 K (kcal/mol): -1691.295514777
Atomization free energy at 298.15 K (kcal/mol): -1555.7065076021