Molecule SMILES: CC1C2C3C1C2N3C
Rotational constants A, B, C (GHz): 5.87324, 1.48317, 1.44252
Dipole moment mu (Debye): 1.1736
Isotropic polarizability alpha (Bohr^3): 76
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 956.6325
Zero-point vibrational energy (Hartree): 0.165401
Internal energy at 0 K (Hartree): -327.82707
Internal energy at 298.15 K (Hartree): -327.81985
Enthalpy at 298.15 K (Hartree): -327.818906
Free energy at 298.15 K (Hartree): -327.857986
Heat capacity at 298.15 K (cal/mol K): 28.735
Atomization energy at 0 K (kcal/mol): -1765.058570218
Atomization energy at 298.15 K (kcal/mol): -1777.414849937
Atomization enthalpy at 298.15 K (kcal/mol): -1788.084385464
Atomization free energy at 298.15 K (kcal/mol): -1637.593294557