Molecule SMILES: NC1(C#N)C2COC12
Rotational constants A, B, C (GHz): 4.71553, 1.60731, 1.45243
Dipole moment mu (Debye): 2.561
Isotropic polarizability alpha (Bohr^3): 62.82
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 855.7488
Zero-point vibrational energy (Hartree): 0.107822
Internal energy at 0 K (Hartree): -378.673812
Internal energy at 298.15 K (Hartree): -378.66675
Enthalpy at 298.15 K (Hartree): -378.665805
Free energy at 298.15 K (Hartree): -378.704874
Heat capacity at 298.15 K (cal/mol K): 26.537
Atomization energy at 0 K (kcal/mol): -1384.293011617
Atomization energy at 298.15 K (kcal/mol): -1392.30441902
Atomization enthalpy at 298.15 K (kcal/mol): -1400.008347013
Atomization free energy at 298.15 K (kcal/mol): -1289.782626109