Molecule SMILES: OC12CCC1NC2C#N
Rotational constants A, B, C (GHz): 2.47104, 1.44673, 1.3132
Dipole moment mu (Debye): 4.894
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1049.0566
Zero-point vibrational energy (Hartree): 0.136209
Internal energy at 0 K (Hartree): -417.976024
Internal energy at 298.15 K (Hartree): -417.967796
Enthalpy at 298.15 K (Hartree): -417.966851
Free energy at 298.15 K (Hartree): -418.008962
Heat capacity at 298.15 K (cal/mol K): 31.224
Atomization energy at 0 K (kcal/mol): -1669.743090663
Atomization energy at 298.15 K (kcal/mol): -1679.689108313
Atomization enthalpy at 298.15 K (kcal/mol): -1689.171396812
Atomization free energy at 298.15 K (kcal/mol): -1553.9118318621