Molecule SMILES: N=C1OCC1CC#N
Rotational constants A, B, C (GHz): 4.11617, 1.42645, 1.11561
Dipole moment mu (Debye): 5.2845
Isotropic polarizability alpha (Bohr^3): 62.77
HOMO energy (Hartree): -0.2793
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 1001.3953
Zero-point vibrational energy (Hartree): 0.107773
Internal energy at 0 K (Hartree): -378.729455
Internal energy at 298.15 K (Hartree): -378.722018
Enthalpy at 298.15 K (Hartree): -378.721074
Free energy at 298.15 K (Hartree): -378.762018
Heat capacity at 298.15 K (cal/mol K): 26.128
Atomization energy at 0 K (kcal/mol): -1419.209494904
Atomization energy at 298.15 K (kcal/mol): -1426.985586432
Atomization enthalpy at 298.15 K (kcal/mol): -1434.690141934
Atomization free energy at 298.15 K (kcal/mol): -1325.641000405