Molecule SMILES: NC12C3OC1CC23C#N
Rotational constants A, B, C (GHz): 2.80987, 1.55795, 1.29976
Dipole moment mu (Debye): 3.0728
Isotropic polarizability alpha (Bohr^3): 70.66
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 984.7627
Zero-point vibrational energy (Hartree): 0.113011
Internal energy at 0 K (Hartree): -416.744838
Internal energy at 298.15 K (Hartree): -416.737139
Enthalpy at 298.15 K (Hartree): -416.736195
Free energy at 298.15 K (Hartree): -416.777196
Heat capacity at 298.15 K (cal/mol K): 29.099
Atomization energy at 0 K (kcal/mol): -1525.0144149031
Atomization energy at 298.15 K (kcal/mol): -1533.515279326
Atomization enthalpy at 298.15 K (kcal/mol): -1541.812203324
Atomization free energy at 298.15 K (kcal/mol): -1422.190162654