Molecule SMILES: CC1NC(C#C)C1=NO
Rotational constants A, B, C (GHz): 1.99836, 1.48731, 0.99012
Dipole moment mu (Debye): 1.2697
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1225.485
Zero-point vibrational energy (Hartree): 0.133362
Internal energy at 0 K (Hartree): -417.900089
Internal energy at 298.15 K (Hartree): -417.890686
Enthalpy at 298.15 K (Hartree): -417.889742
Free energy at 298.15 K (Hartree): -417.934478
Heat capacity at 298.15 K (cal/mol K): 34.562
Atomization energy at 0 K (kcal/mol): -1622.093194748
Atomization energy at 298.15 K (kcal/mol): -1631.3018893231
Atomization enthalpy at 298.15 K (kcal/mol): -1640.784805331
Atomization free energy at 298.15 K (kcal/mol): -1507.1724515061