Molecule SMILES: NC1COCC1(O)C#N
Rotational constants A, B, C (GHz): 2.35521, 1.45634, 1.27491
Dipole moment mu (Debye): 2.1367
Isotropic polarizability alpha (Bohr^3): 68.88
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1059.7761
Zero-point vibrational energy (Hartree): 0.136589
Internal energy at 0 K (Hartree): -455.141441
Internal energy at 298.15 K (Hartree): -455.132692
Enthalpy at 298.15 K (Hartree): -455.131748
Free energy at 298.15 K (Hartree): -455.175183
Heat capacity at 298.15 K (cal/mol K): 32.546
Atomization energy at 0 K (kcal/mol): -1636.867894153
Atomization energy at 298.15 K (kcal/mol): -1646.486352105
Atomization enthalpy at 298.15 K (kcal/mol): -1655.969268113
Atomization free energy at 298.15 K (kcal/mol): -1521.285128916