Molecule SMILES: OCC12CC1NC2C#N
Rotational constants A, B, C (GHz): 2.00067, 1.6611, 1.10183
Dipole moment mu (Debye): 5.0092
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1119.8285
Zero-point vibrational energy (Hartree): 0.136218
Internal energy at 0 K (Hartree): -417.959008
Internal energy at 298.15 K (Hartree): -417.950469
Enthalpy at 298.15 K (Hartree): -417.949525
Free energy at 298.15 K (Hartree): -417.99268
Heat capacity at 298.15 K (cal/mol K): 31.542
Atomization energy at 0 K (kcal/mol): -1659.065397519
Atomization energy at 298.15 K (kcal/mol): -1668.81625987
Atomization enthalpy at 298.15 K (kcal/mol): -1678.299175878
Atomization free energy at 298.15 K (kcal/mol): -1543.694730324