Molecule SMILES: O=CN1C2CC1C21CN1
Rotational constants A, B, C (GHz): 2.72528, 1.61811, 1.20891
Dipole moment mu (Debye): 2.486
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1032.8591
Zero-point vibrational energy (Hartree): 0.13639
Internal energy at 0 K (Hartree): -417.917251
Internal energy at 298.15 K (Hartree): -417.909767
Enthalpy at 298.15 K (Hartree): -417.908823
Free energy at 298.15 K (Hartree): -417.949287
Heat capacity at 298.15 K (cal/mol K): 28.999
Atomization energy at 0 K (kcal/mol): -1632.8625042061
Atomization energy at 298.15 K (kcal/mol): -1643.275388552
Atomization enthalpy at 298.15 K (kcal/mol): -1652.75830456
Atomization free energy at 298.15 K (kcal/mol): -1516.4652322871