Molecule SMILES: C1C2CCC3=C2N1C=C3
Rotational constants A, B, C (GHz): 2.91442, 2.19125, 1.43124
Dipole moment mu (Debye): 1.9133
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.197
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.1937
Electronic spatial extent r2 (Bohr^2): 911.1966
Zero-point vibrational energy (Hartree): 0.151561
Internal energy at 0 K (Hartree): -364.773937
Internal energy at 298.15 K (Hartree): -364.767491
Enthalpy at 298.15 K (Hartree): -364.766547
Free energy at 298.15 K (Hartree): -364.804503
Heat capacity at 298.15 K (cal/mol K): 26.872
Atomization energy at 0 K (kcal/mol): -1828.211703487
Atomization energy at 298.15 K (kcal/mol): -1840.1657499371
Atomization enthalpy at 298.15 K (kcal/mol): -1850.24166195
Atomization free energy at 298.15 K (kcal/mol): -1704.7706430431