Molecule SMILES: NC(C#N)C1=CCOC1
Rotational constants A, B, C (GHz): 3.07134, 1.04775, 0.9648
Dipole moment mu (Debye): 4.2052
Isotropic polarizability alpha (Bohr^3): 75.4
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1268.4176
Zero-point vibrational energy (Hartree): 0.136603
Internal energy at 0 K (Hartree): -418.0054
Internal energy at 298.15 K (Hartree): -417.996522
Enthalpy at 298.15 K (Hartree): -417.995578
Free energy at 298.15 K (Hartree): -418.039852
Heat capacity at 298.15 K (cal/mol K): 31.458
Atomization energy at 0 K (kcal/mol): -1688.176795047
Atomization energy at 298.15 K (kcal/mol): -1697.7149318471
Atomization enthalpy at 298.15 K (kcal/mol): -1707.197847855
Atomization free energy at 298.15 K (kcal/mol): -1573.295584872