Molecule SMILES: CC12C3C4C3C3C4C1N23
Rotational constants A, B, C (GHz): 3.36104, 2.03867, 1.75087
Dipole moment mu (Debye): 1.7756
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 848.3046
Zero-point vibrational energy (Hartree): 0.150051
Internal energy at 0 K (Hartree): -364.744923
Internal energy at 298.15 K (Hartree): -364.738754
Enthalpy at 298.15 K (Hartree): -364.73781
Free energy at 298.15 K (Hartree): -364.774987
Heat capacity at 298.15 K (cal/mol K): 26.759
Atomization energy at 0 K (kcal/mol): -1810.005157361
Atomization energy at 298.15 K (kcal/mol): -1822.1330238041
Atomization enthalpy at 298.15 K (kcal/mol): -1832.208935817
Atomization free energy at 298.15 K (kcal/mol): -1686.2490873991