Molecule SMILES: CC(=NO)C1NC1C#C
Rotational constants A, B, C (GHz): 2.84542, 1.05892, 0.90233
Dipole moment mu (Debye): 1.2308
Isotropic polarizability alpha (Bohr^3): 79.62
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1309.9712
Zero-point vibrational energy (Hartree): 0.133319
Internal energy at 0 K (Hartree): -417.904077
Internal energy at 298.15 K (Hartree): -417.894579
Enthalpy at 298.15 K (Hartree): -417.893635
Free energy at 298.15 K (Hartree): -417.938704
Heat capacity at 298.15 K (cal/mol K): 34.859
Atomization energy at 0 K (kcal/mol): -1624.59570064
Atomization energy at 298.15 K (kcal/mol): -1633.74478186
Atomization enthalpy at 298.15 K (kcal/mol): -1643.227697868
Atomization free energy at 298.15 K (kcal/mol): -1509.82430454