Molecule SMILES: O=C1CC=CC1C1CN1
Rotational constants A, B, C (GHz): 2.73506, 1.42093, 1.10153
Dipole moment mu (Debye): 3.5767
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1129.8287
Zero-point vibrational energy (Hartree): 0.148501
Internal energy at 0 K (Hartree): -401.945522
Internal energy at 298.15 K (Hartree): -401.937538
Enthalpy at 298.15 K (Hartree): -401.936594
Free energy at 298.15 K (Hartree): -401.978804
Heat capacity at 298.15 K (cal/mol K): 30.166
Atomization energy at 0 K (kcal/mol): -1799.206982489
Atomization energy at 298.15 K (kcal/mol): -1810.1952925881
Atomization enthalpy at 298.15 K (kcal/mol): -1820.271204601
Atomization free energy at 298.15 K (kcal/mol): -1677.2142128171