Molecule SMILES: CC1COC(CC#N)=N1
Rotational constants A, B, C (GHz): 3.67502, 0.9448, 0.91369
Dipole moment mu (Debye): 4.0371
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1341.5677
Zero-point vibrational energy (Hartree): 0.136401
Internal energy at 0 K (Hartree): -418.045499
Internal energy at 298.15 K (Hartree): -418.036743
Enthalpy at 298.15 K (Hartree): -418.035799
Free energy at 298.15 K (Hartree): -418.080316
Heat capacity at 298.15 K (cal/mol K): 30.88
Atomization energy at 0 K (kcal/mol): -1713.3392784381
Atomization energy at 298.15 K (kcal/mol): -1722.953971336
Atomization enthalpy at 298.15 K (kcal/mol): -1732.436887344
Atomization free energy at 298.15 K (kcal/mol): -1598.687109048