Molecule SMILES: C1C=CCNC(=O)N1
Rotational constants A, B, C (GHz): 3.55748, 1.96817, 1.36953
Dipole moment mu (Debye): 3.9652
Isotropic polarizability alpha (Bohr^3): 65.95
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 882.8409
Zero-point vibrational energy (Hartree): 0.133325
Internal energy at 0 K (Hartree): -379.955463
Internal energy at 298.15 K (Hartree): -379.94808
Enthalpy at 298.15 K (Hartree): -379.947136
Free energy at 298.15 K (Hartree): -379.987245
Heat capacity at 298.15 K (cal/mol K): 27.556
Atomization energy at 0 K (kcal/mol): -1560.688929062
Atomization energy at 298.15 K (kcal/mol): -1570.276011564
Atomization enthalpy at 298.15 K (kcal/mol): -1579.166559076
Atomization free energy at 298.15 K (kcal/mol): -1453.259388262