Molecule SMILES: CNC1(CC1C#N)C=O
Rotational constants A, B, C (GHz): 2.10783, 1.40075, 0.99343
Dipole moment mu (Debye): 2.6346
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0513
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 1209.8306
Zero-point vibrational energy (Hartree): 0.134281
Internal energy at 0 K (Hartree): -418.006456
Internal energy at 298.15 K (Hartree): -417.99706
Enthalpy at 298.15 K (Hartree): -417.996116
Free energy at 298.15 K (Hartree): -418.041094
Heat capacity at 298.15 K (cal/mol K): 33.347
Atomization energy at 0 K (kcal/mol): -1688.8394445511
Atomization energy at 298.15 K (kcal/mol): -1698.052531689
Atomization enthalpy at 298.15 K (kcal/mol): -1707.535447697
Atomization free energy at 298.15 K (kcal/mol): -1574.07495105