Molecule SMILES: CCC(NC=O)C=O
Rotational constants A, B, C (GHz): 2.49733, 1.66572, 1.10382
Dipole moment mu (Debye): 2.1417
Isotropic polarizability alpha (Bohr^3): 66.41
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1073.9138
Zero-point vibrational energy (Hartree): 0.14037
Internal energy at 0 K (Hartree): -401.040005
Internal energy at 298.15 K (Hartree): -401.030985
Enthalpy at 298.15 K (Hartree): -401.030041
Free energy at 298.15 K (Hartree): -401.074343
Heat capacity at 298.15 K (cal/mol K): 31.039
Atomization energy at 0 K (kcal/mol): -1625.668113521
Atomization energy at 298.15 K (kcal/mol): -1635.116516534
Atomization enthalpy at 298.15 K (kcal/mol): -1644.600060051
Atomization free energy at 298.15 K (kcal/mol): -1513.209088086