Molecule SMILES: NC1C(O)C1(CO)C#N
Rotational constants A, B, C (GHz): 1.99731, 1.47821, 1.13754
Dipole moment mu (Debye): 6.1217
Isotropic polarizability alpha (Bohr^3): 69.49
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 1134.2835
Zero-point vibrational energy (Hartree): 0.136126
Internal energy at 0 K (Hartree): -455.123186
Internal energy at 298.15 K (Hartree): -455.114033
Enthalpy at 298.15 K (Hartree): -455.113089
Free energy at 298.15 K (Hartree): -455.156968
Heat capacity at 298.15 K (cal/mol K): 33.962
Atomization energy at 0 K (kcal/mol): -1625.412717358
Atomization energy at 298.15 K (kcal/mol): -1634.777661674
Atomization enthalpy at 298.15 K (kcal/mol): -1644.260577682
Atomization free energy at 298.15 K (kcal/mol): -1509.855052481