Molecule SMILES: O=CC1CC(N1)C#N
Rotational constants A, B, C (GHz): 6.3518, 1.15421, 1.08765
Dipole moment mu (Debye): 4.1785
Isotropic polarizability alpha (Bohr^3): 63
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0492
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1041.6401
Zero-point vibrational energy (Hartree): 0.107399
Internal energy at 0 K (Hartree): -378.714913
Internal energy at 298.15 K (Hartree): -378.70746
Enthalpy at 298.15 K (Hartree): -378.706516
Free energy at 298.15 K (Hartree): -378.747339
Heat capacity at 298.15 K (cal/mol K): 26.116
Atomization energy at 0 K (kcal/mol): -1410.0842590261
Atomization energy at 298.15 K (kcal/mol): -1417.8503104101
Atomization enthalpy at 298.15 K (kcal/mol): -1425.554865912
Atomization free energy at 298.15 K (kcal/mol): -1316.4297957941