Molecule SMILES: COC(C#N)C(C)N
Rotational constants A, B, C (GHz): 2.47655, 1.74787, 1.09404
Dipole moment mu (Debye): 4.3617
Isotropic polarizability alpha (Bohr^3): 69.12
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 1097.0902
Zero-point vibrational energy (Hartree): 0.152029
Internal energy at 0 K (Hartree): -381.116159
Internal energy at 298.15 K (Hartree): -381.10642
Enthalpy at 298.15 K (Hartree): -381.105475
Free energy at 298.15 K (Hartree): -381.150682
Heat capacity at 298.15 K (cal/mol K): 33.927
Atomization energy at 0 K (kcal/mol): -1661.184495412
Atomization energy at 298.15 K (kcal/mol): -1671.070272198
Atomization enthalpy at 298.15 K (kcal/mol): -1681.146184211
Atomization free energy at 298.15 K (kcal/mol): -1542.103995009