Molecule SMILES: CC1(NC1C#C)C(N)=O
Rotational constants A, B, C (GHz): 3.20546, 1.10429, 0.97444
Dipole moment mu (Debye): 3.7391
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1238.1024
Zero-point vibrational energy (Hartree): 0.134121
Internal energy at 0 K (Hartree): -417.988535
Internal energy at 298.15 K (Hartree): -417.978898
Enthalpy at 298.15 K (Hartree): -417.977954
Free energy at 298.15 K (Hartree): -418.022863
Heat capacity at 298.15 K (cal/mol K): 35.434
Atomization energy at 0 K (kcal/mol): -1677.5938557621
Atomization energy at 298.15 K (kcal/mol): -1686.6557132311
Atomization enthalpy at 298.15 K (kcal/mol): -1696.138629239
Atomization free energy at 298.15 K (kcal/mol): -1562.634834471