Molecule SMILES: CC1C2C3C(C#N)C1N23
Rotational constants A, B, C (GHz): 2.67533, 1.70461, 1.26932
Dipole moment mu (Debye): 2.42
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 1003.8987
Zero-point vibrational energy (Hartree): 0.137581
Internal energy at 0 K (Hartree): -380.825726
Internal energy at 298.15 K (Hartree): -380.818265
Enthalpy at 298.15 K (Hartree): -380.81732
Free energy at 298.15 K (Hartree): -380.857613
Heat capacity at 298.15 K (cal/mol K): 28.793
Atomization energy at 0 K (kcal/mol): -1712.105595744
Atomization energy at 298.15 K (kcal/mol): -1722.5335403061
Atomization enthalpy at 298.15 K (kcal/mol): -1732.015828805
Atomization free energy at 298.15 K (kcal/mol): -1595.8708486561