Molecule SMILES: CC(NC(N)=O)C#C
Rotational constants A, B, C (GHz): 4.04562, 1.17645, 1.02702
Dipole moment mu (Debye): 3.2097
Isotropic polarizability alpha (Bohr^3): 67.93
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0408
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 1149.3463
Zero-point vibrational energy (Hartree): 0.128933
Internal energy at 0 K (Hartree): -379.929519
Internal energy at 298.15 K (Hartree): -379.920349
Enthalpy at 298.15 K (Hartree): -379.919405
Free energy at 298.15 K (Hartree): -379.963671
Heat capacity at 298.15 K (cal/mol K): 33.096
Atomization energy at 0 K (kcal/mol): -1544.408835566
Atomization energy at 298.15 K (kcal/mol): -1552.874559485
Atomization enthalpy at 298.15 K (kcal/mol): -1561.765106997
Atomization free energy at 298.15 K (kcal/mol): -1438.466491096