Molecule SMILES: CCC1=NCC(=O)O1
Rotational constants A, B, C (GHz): 6.06147, 1.30276, 1.09394
Dipole moment mu (Debye): 2.3846
Isotropic polarizability alpha (Bohr^3): 62.45
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 1051.4026
Zero-point vibrational energy (Hartree): 0.118789
Internal energy at 0 K (Hartree): -399.863905
Internal energy at 298.15 K (Hartree): -399.856423
Enthalpy at 298.15 K (Hartree): -399.855479
Free energy at 298.15 K (Hartree): -399.896122
Heat capacity at 298.15 K (cal/mol K): 26.776
Atomization energy at 0 K (kcal/mol): -1515.506398535
Atomization energy at 298.15 K (kcal/mol): -1524.1428049021
Atomization enthalpy at 298.15 K (kcal/mol): -1532.440356409
Atomization free energy at 298.15 K (kcal/mol): -1415.087388283