Molecule SMILES: N=C1CCOC(O1)C#N
Rotational constants A, B, C (GHz): 2.63379, 1.46699, 1.2793
Dipole moment mu (Debye): 2.1572
Isotropic polarizability alpha (Bohr^3): 66.42
HOMO energy (Hartree): -0.2849
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 1019.4658
Zero-point vibrational energy (Hartree): 0.113749
Internal energy at 0 K (Hartree): -453.956383
Internal energy at 298.15 K (Hartree): -453.948535
Enthalpy at 298.15 K (Hartree): -453.94759
Free energy at 298.15 K (Hartree): -453.989405
Heat capacity at 298.15 K (cal/mol K): 28.467
Atomization energy at 0 K (kcal/mol): -1521.0849535451
Atomization energy at 298.15 K (kcal/mol): -1529.491691618
Atomization enthalpy at 298.15 K (kcal/mol): -1537.787988107
Atomization free energy at 298.15 K (kcal/mol): -1418.4213436